N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

C280H278N64O42 — CID 160698222

IUPACN-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)C)nn5)nc4)cc3C[C@@H]12.CC(C)(C)c1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)nn1.CCC1CC(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCC(=O)OC)OC(=O)N43)cn2)=NO1.CCC1CC(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)=NO1.CCC1CC(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)=NO1.CCc1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCC(=O)OC)OC(=O)N43)cn2)no1.CCc1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)no1.CCc1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)no1.CCc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCC(=O)OC)OC(=O)N43)cn2)nn1.CCc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)nn1.CCc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)nn1.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)C)nn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C25H27N5O4.C24H24N8O2.C24H26N6O3.C24H25N3O5.C24H23N3O5.C23H22N6O3.C23H20N6O3.C23H23N5O4.C23H24N4O4.C23H22N4O4.C22H20N8O2.C22H22N6O3/c1-25(2,3)21-14-29(28-27-21)22-9-6-16(13-26-22)15-5-7-18-17(11-15)12-19-20(8-10-23(31)33-4)34-24(32)30(18)19;1-24(2,3)21-14-31(29-27-21)22-7-5-16(12-25-22)15-4-6-18-17(10-15)11-19-20(34-23(33)32(18)19)13-30-9-8-26-28-30;1-14(31)25-12-20-19-10-17-9-15(5-7-18(17)30(19)23(32)33-20)16-6-8-22(26-11-16)29-13-21(27-28-29)24(2,3)4;2*1-3-17-12-19(26-32-17)18-6-4-15(13-25-18)14-5-7-20-16(10-14)11-21-22(8-9-23(28)30-2)31-24(29)27(20)21;2*1-2-17-11-19(26-32-17)18-5-3-15(12-24-18)14-4-6-20-16(9-14)10-21-22(31-23(30)29(20)21)13-28-8-7-25-27-28;1-3-17-13-27(26-25-17)21-8-5-15(12-24-21)14-4-6-18-16(10-14)11-19-20(7-9-22(29)31-2)32-23(30)28(18)19;2*1-3-17-10-19(26-31-17)18-6-4-15(11-25-18)14-5-7-20-16(8-14)9-21-22(12-24-13(2)28)30-23(29)27(20)21;1-2-17-12-29(27-25-17)21-6-4-15(11-23-21)14-3-5-18-16(9-14)10-19-20(32-22(31)30(18)19)13-28-8-7-24-26-28;1-3-17-12-27(26-25-17)21-7-5-15(10-24-21)14-4-6-18-16(8-14)9-19-20(11-23-13(2)29)31-22(30)28(18)19/h5-7,9,11,13-14,19-20H,8,10,12H2,1-4H3;4-10,12,14,19-20H,11,13H2,1-3H3;5-9,11,13,19-20H,10,12H2,1-4H3,(H,25,31);4-7,10,13,17,21-22H,3,8-9,11-12H2,1-2H3;4-7,10,12-13,21-22H,3,8-9,11H2,1-2H3;3-9,12,17,21-22H,2,10-11,13H2,1H3;3-9,11-12,21-22H,2,10,13H2,1H3;4-6,8,10,12-13,19-20H,3,7,9,11H2,1-2H3;4-8,11,17,21-22H,3,9-10,12H2,1-2H3,(H,24,28);4-8,10-11,21-22H,3,9,12H2,1-2H3,(H,24,28);3-9,11-12,19-20H,2,10,13H2,1H3;4-8,10,12,19-20H,3,9,11H2,1-2H3,(H,23,29)/t3*19-,20-;17?,21-,22-;21-,22-;17?,21-,22-;21-,22-;19-,20-;17?,21-,22-;21-,22-;2*19-,20-/m000000000000/s1
InChIKeyRQGQQLQLNQLMSP-TUNXIYSCSA-N
MW5211.71 g/mol
LogP38.93
Rot. Bonds61

About N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (PubChem CID 160698222) has the molecular formula C280H278N64O42 and a molecular weight of 5211.71 g/mol. Its IUPAC name is N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.

Molecular Properties

Compound NameN-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
PubChem CID160698222
Molecular FormulaC280H278N64O42
Molecular Weight5211.71 g/mol
Exact Mass5208.16
IUPAC NameN-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)C)nn5)nc4)cc3C[C@@H]12.CC(C)(C)c1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)nn1.CCC1CC(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCC(=O)OC)OC(=O)N43)cn2)=NO1.CCC1CC(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)=NO1.CCC1CC(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)=NO1.CCc1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCC(=O)OC)OC(=O)N43)cn2)no1.CCc1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)no1.CCc1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)no1.CCc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCC(=O)OC)OC(=O)N43)cn2)nn1.CCc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)nn1.CCc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)nn1.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)C)nn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C25H27N5O4.C24H24N8O2.C24H26N6O3.C24H25N3O5.C24H23N3O5.C23H22N6O3.C23H20N6O3.C23H23N5O4.C23H24N4O4.C23H22N4O4.C22H20N8O2.C22H22N6O3/c1-25(2,3)21-14-29(28-27-21)22-9-6-16(13-26-22)15-5-7-18-17(11-15)12-19-20(8-10-23(31)33-4)34-24(32)30(18)19;1-24(2,3)21-14-31(29-27-21)22-7-5-16(12-25-22)15-4-6-18-17(10-15)11-19-20(34-23(33)32(18)19)13-30-9-8-26-28-30;1-14(31)25-12-20-19-10-17-9-15(5-7-18(17)30(19)23(32)33-20)16-6-8-22(26-11-16)29-13-21(27-28-29)24(2,3)4;2*1-3-17-12-19(26-32-17)18-6-4-15(13-25-18)14-5-7-20-16(10-14)11-21-22(8-9-23(28)30-2)31-24(29)27(20)21;2*1-2-17-11-19(26-32-17)18-5-3-15(12-24-18)14-4-6-20-16(9-14)10-21-22(31-23(30)29(20)21)13-28-8-7-25-27-28;1-3-17-13-27(26-25-17)21-8-5-15(12-24-21)14-4-6-18-16(10-14)11-19-20(7-9-22(29)31-2)32-23(30)28(18)19;2*1-3-17-10-19(26-31-17)18-6-4-15(11-25-18)14-5-7-20-16(8-14)9-21-22(12-24-13(2)28)30-23(29)27(20)21;1-2-17-12-29(27-25-17)21-6-4-15(11-23-21)14-3-5-18-16(9-14)10-19-20(32-22(31)30(18)19)13-28-8-7-24-26-28;1-3-17-12-27(26-25-17)21-7-5-15(10-24-21)14-4-6-18-16(8-14)9-19-20(11-23-13(2)29)31-22(30)28(18)19/h5-7,9,11,13-14,19-20H,8,10,12H2,1-4H3;4-10,12,14,19-20H,11,13H2,1-3H3;5-9,11,13,19-20H,10,12H2,1-4H3,(H,25,31);4-7,10,13,17,21-22H,3,8-9,11-12H2,1-2H3;4-7,10,12-13,21-22H,3,8-9,11H2,1-2H3;3-9,12,17,21-22H,2,10-11,13H2,1H3;3-9,11-12,21-22H,2,10,13H2,1H3;4-6,8,10,12-13,19-20H,3,7,9,11H2,1-2H3;4-8,11,17,21-22H,3,9-10,12H2,1-2H3,(H,24,28);4-8,10-11,21-22H,3,9,12H2,1-2H3,(H,24,28);3-9,11-12,19-20H,2,10,13H2,1H3;4-8,10,12,19-20H,3,9,11H2,1-2H3,(H,23,29)/t3*19-,20-;17?,21-,22-;21-,22-;17?,21-,22-;21-,22-;19-,20-;17?,21-,22-;21-,22-;2*19-,20-/m000000000000/s1
InChIKeyRQGQQLQLNQLMSP-TUNXIYSCSA-N
XLogP38.93
TPSA1180.72 Ų
H-Bond Donors4
H-Bond Acceptors90
Rotatable Bonds61
Heavy Atoms386
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005211.71
LogP ≤ 538.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1090

Analyze N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The IUPAC name of N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (CID 160698222) is N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.
What is the SMILES notation for N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The canonical SMILES for N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)C)nn5)nc4)cc3C[C@@H]12.CC(C)(C)c1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)nn1.CCC1CC(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCC(=O)OC)OC(=O)N43)cn2)=NO1.CCC1CC(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)=NO1.CCC1CC(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)=NO1.CCc1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCC(=O)OC)OC(=O)N43)cn2)no1.CCc1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)no1.CCc1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)no1.CCc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCC(=O)OC)OC(=O)N43)cn2)nn1.CCc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)nn1.CCc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)nn1.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)C)nn5)nc4)cc3C[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The InChIKey is RQGQQLQLNQLMSP-TUNXIYSCSA-N. The full InChI is InChI=1S/C25H27N5O4.C24H24N8O2.C24H26N6O3.C24H25N3O5.C24H23N3O5.C23H22N6O3.C23H20N6O3.C23H23N5O4.C23H24N4O4.C23H22N4O4.C22H20N8O2.C22H22N6O3/c1-25(2,3)21-14-29(28-27-21)22-9-6-16(13-26-22)15-5-7-18-17(11-15)12-19-20(8-10-23(31)33-4)34-24(32)30(18)19;1-24(2,3)21-14-31(29-27-21)22-7-5-16(12-25-22)15-4-6-18-17(10-15)11-19-20(34-23(33)32(18)19)13-30-9-8-26-28-30;1-14(31)25-12-20-19-10-17-9-15(5-7-18(17)30(19)23(32)33-20)16-6-8-22(26-11-16)29-13-21(27-28-29)24(2,3)4;2*1-3-17-12-19(26-32-17)18-6-4-15(13-25-18)14-5-7-20-16(10-14)11-21-22(8-9-23(28)30-2)31-24(29)27(20)21;2*1-2-17-11-19(26-32-17)18-5-3-15(12-24-18)14-4-6-20-16(9-14)10-21-22(31-23(30)29(20)21)13-28-8-7-25-27-28;1-3-17-13-27(26-25-17)21-8-5-15(12-24-21)14-4-6-18-16(10-14)11-19-20(7-9-22(29)31-2)32-23(30)28(18)19;2*1-3-17-10-19(26-31-17)18-6-4-15(11-25-18)14-5-7-20-16(8-14)9-21-22(12-24-13(2)28)30-23(29)27(20)21;1-2-17-12-29(27-25-17)21-6-4-15(11-23-21)14-3-5-18-16(9-14)10-19-20(32-22(31)30(18)19)13-28-8-7-24-26-28;1-3-17-12-27(26-25-17)21-7-5-15(10-24-21)14-4-6-18-16(8-14)9-19-20(11-23-13(2)29)31-22(30)28(18)19/h5-7,9,11,13-14,19-20H,8,10,12H2,1-4H3;4-10,12,14,19-20H,11,13H2,1-3H3;5-9,11,13,19-20H,10,12H2,1-4H3,(H,25,31);4-7,10,13,17,21-22H,3,8-9,11-12H2,1-2H3;4-7,10,12-13,21-22H,3,8-9,11H2,1-2H3;3-9,12,17,21-22H,2,10-11,13H2,1H3;3-9,11-12,21-22H,2,10,13H2,1H3;4-6,8,10,12-13,19-20H,3,7,9,11H2,1-2H3;4-8,11,17,21-22H,3,9-10,12H2,1-2H3,(H,24,28);4-8,10-11,21-22H,3,9,12H2,1-2H3,(H,24,28);3-9,11-12,19-20H,2,10,13H2,1H3;4-8,10,12,19-20H,3,9,11H2,1-2H3,(H,23,29)/t3*19-,20-;17?,21-,22-;21-,22-;17?,21-,22-;21-,22-;19-,20-;17?,21-,22-;21-,22-;2*19-,20-/m000000000000/s1.
What are the key properties of N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate has a molecular weight of 5211.71 g/mol, XLogP of 38.93, 61 rotatable bonds, 4 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(5-ethyl-1,2-oxazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(4-ethyltriazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is sourced from PubChem (CID 160698222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).