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;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;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;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;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

C188H192N36O32 — CID 160906137

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;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;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;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;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.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](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.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.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)C)nn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C25H27N5O4.C24H26N6O3.C24H25N3O5.C24H23N3O5.C23H23N5O4.C23H24N4O4.C23H22N4O4.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;1-14(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;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;1-3-17-12-27(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;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;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);4-8,10,12,19-20H,3,9,11H2,1-2H3,(H,23,29)/t2*19-,20-;17?,21-,22-;21-,22-;19-,20-;17?,21-,22-;21-,22-;19-,20-/m00000000/s1
InChIKeySQDWXFVFGSHGJZ-SVDBTCACSA-N
MW3467.82 g/mol
LogP26.63
Rot. Bonds42

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;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;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;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;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;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;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;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;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 160906137) has the molecular formula C188H192N36O32 and a molecular weight of 3467.82 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;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;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;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;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;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;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;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;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 CID160906137
Molecular FormulaC188H192N36O32
Molecular Weight3467.82 g/mol
Exact Mass3465.45
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;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;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;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;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.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](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.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.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(C(C)(C)C)nn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C25H27N5O4.C24H26N6O3.C24H25N3O5.C24H23N3O5.C23H23N5O4.C23H24N4O4.C23H22N4O4.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;1-14(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;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;1-3-17-12-27(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;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;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);4-8,10,12,19-20H,3,9,11H2,1-2H3,(H,23,29)/t2*19-,20-;17?,21-,22-;21-,22-;19-,20-;17?,21-,22-;21-,22-;19-,20-/m00000000/s1
InChIKeySQDWXFVFGSHGJZ-SVDBTCACSA-N
XLogP26.63
TPSA779.12 Ų
H-Bond Donors4
H-Bond Acceptors56
Rotatable Bonds42
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003467.82
LogP ≤ 526.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1056

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;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;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;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;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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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;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;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;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;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;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;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;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;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 160906137) 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;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;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;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;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;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;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;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;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;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;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;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;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.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](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.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.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;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;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;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;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 SQDWXFVFGSHGJZ-SVDBTCACSA-N. The full InChI is InChI=1S/C25H27N5O4.C24H26N6O3.C24H25N3O5.C24H23N3O5.C23H23N5O4.C23H24N4O4.C23H22N4O4.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;1-14(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;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;1-3-17-12-27(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;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;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);4-8,10,12,19-20H,3,9,11H2,1-2H3,(H,23,29)/t2*19-,20-;17?,21-,22-;21-,22-;19-,20-;17?,21-,22-;21-,22-;19-,20-/m00000000/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;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;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;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;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;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;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;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;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 3467.82 g/mol, XLogP of 26.63, 42 rotatable bonds, 4 hydrogen bond donors, and 56 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;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;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;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;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 160906137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).