N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

C174H157N47O31 — CID 159127350

IUPACN-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)Cn5ccnc5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)Cn5ccnc5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3C[C@@H]12.Cn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)n1.O=C(Cn1ccnc1)c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1.O=C1OCCN1c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1
InChIInChI=1S/C24H22N4O5.C23H19N7O3.C23H21N5O4.C22H21N3O6.C21H18N6O4.C21H20N6O4.C20H17N9O2.C20H19N7O3/c1-32-23(30)7-6-22-20-11-17-10-15(3-5-19(17)28(20)24(31)33-22)16-2-4-18(26-12-16)21(29)13-27-9-8-25-14-27;31-21(12-28-7-5-24-14-28)18-3-1-16(11-25-18)15-2-4-19-17(9-15)10-20-22(33-23(32)30(19)20)13-29-8-6-26-27-29;1-14(29)25-11-22-20-9-17-8-15(3-5-19(17)28(20)23(31)32-22)16-2-4-18(26-10-16)21(30)12-27-7-6-24-13-27;1-29-20(26)7-5-18-17-11-15-10-13(2-4-16(15)25(17)22(28)31-18)14-3-6-19(23-12-14)24-8-9-30-21(24)27;28-20-26(7-8-30-20)19-4-2-14(11-22-19)13-1-3-16-15(9-13)10-17-18(31-21(29)27(16)17)12-25-6-5-23-24-25;1-26-24-20(23-25-26)15-5-3-13(11-22-15)12-4-6-16-14(9-12)10-17-18(7-8-19(28)30-2)31-21(29)27(16)17;1-27-24-19(23-26-27)15-4-2-13(10-21-15)12-3-5-16-14(8-12)9-17-18(31-20(30)29(16)17)11-28-7-6-22-25-28;1-11(28)21-10-18-17-8-14-7-12(4-6-16(14)27(17)20(29)30-18)13-3-5-15(22-9-13)19-23-25-26(2)24-19/h2-5,8-10,12,14,20,22H,6-7,11,13H2,1H3;1-9,11,14,20,22H,10,12-13H2;2-8,10,13,20,22H,9,11-12H2,1H3,(H,25,29);2-4,6,10,12,17-18H,5,7-9,11H2,1H3;1-6,9,11,17-18H,7-8,10,12H2;3-6,9,11,17-18H,7-8,10H2,1-2H3;2-8,10,17-18H,9,11H2,1H3;3-7,9,17-18H,8,10H2,1-2H3,(H,21,28)/t3*20-,22-;5*17-,18-/m00000000/s1
InChIKeyKGLHWVDQXQVPIH-QSWPMOSISA-N
MW3402.47 g/mol
LogP17.72
Rot. Bonds41

About N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (PubChem CID 159127350) has the molecular formula C174H157N47O31 and a molecular weight of 3402.47 g/mol. Its IUPAC name is N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.

Molecular Properties

Compound NameN-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
PubChem CID159127350
Molecular FormulaC174H157N47O31
Molecular Weight3402.47 g/mol
Exact Mass3400.22
IUPAC NameN-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)Cn5ccnc5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)Cn5ccnc5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3C[C@@H]12.Cn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)n1.O=C(Cn1ccnc1)c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1.O=C1OCCN1c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1
InChIInChI=1S/C24H22N4O5.C23H19N7O3.C23H21N5O4.C22H21N3O6.C21H18N6O4.C21H20N6O4.C20H17N9O2.C20H19N7O3/c1-32-23(30)7-6-22-20-11-17-10-15(3-5-19(17)28(20)24(31)33-22)16-2-4-18(26-12-16)21(29)13-27-9-8-25-14-27;31-21(12-28-7-5-24-14-28)18-3-1-16(11-25-18)15-2-4-19-17(9-15)10-20-22(33-23(32)30(19)20)13-29-8-6-26-27-29;1-14(29)25-11-22-20-9-17-8-15(3-5-19(17)28(20)23(31)32-22)16-2-4-18(26-10-16)21(30)12-27-7-6-24-13-27;1-29-20(26)7-5-18-17-11-15-10-13(2-4-16(15)25(17)22(28)31-18)14-3-6-19(23-12-14)24-8-9-30-21(24)27;28-20-26(7-8-30-20)19-4-2-14(11-22-19)13-1-3-16-15(9-13)10-17-18(31-21(29)27(16)17)12-25-6-5-23-24-25;1-26-24-20(23-25-26)15-5-3-13(11-22-15)12-4-6-16-14(9-12)10-17-18(7-8-19(28)30-2)31-21(29)27(16)17;1-27-24-19(23-26-27)15-4-2-13(10-21-15)12-3-5-16-14(8-12)9-17-18(31-20(30)29(16)17)11-28-7-6-22-25-28;1-11(28)21-10-18-17-8-14-7-12(4-6-16(14)27(17)20(29)30-18)13-3-5-15(22-9-13)19-23-25-26(2)24-19/h2-5,8-10,12,14,20,22H,6-7,11,13H2,1H3;1-9,11,14,20,22H,10,12-13H2;2-8,10,13,20,22H,9,11-12H2,1H3,(H,25,29);2-4,6,10,12,17-18H,5,7-9,11H2,1H3;1-6,9,11,17-18H,7-8,10,12H2;3-6,9,11,17-18H,7-8,10H2,1-2H3;2-8,10,17-18H,9,11H2,1H3;3-7,9,17-18H,8,10H2,1-2H3,(H,21,28)/t3*20-,22-;5*17-,18-/m00000000/s1
InChIKeyKGLHWVDQXQVPIH-QSWPMOSISA-N
XLogP17.72
TPSA863.22 Ų
H-Bond Donors2
H-Bond Acceptors66
Rotatable Bonds41
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003402.47
LogP ≤ 517.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1066

Analyze N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The IUPAC name of N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (CID 159127350) is N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The canonical SMILES for N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)Cn5ccnc5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)Cn5ccnc5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3C[C@@H]12.Cn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)n1.O=C(Cn1ccnc1)c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1.O=C1OCCN1c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1.
What is the InChIKey of N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The InChIKey is KGLHWVDQXQVPIH-QSWPMOSISA-N. The full InChI is InChI=1S/C24H22N4O5.C23H19N7O3.C23H21N5O4.C22H21N3O6.C21H18N6O4.C21H20N6O4.C20H17N9O2.C20H19N7O3/c1-32-23(30)7-6-22-20-11-17-10-15(3-5-19(17)28(20)24(31)33-22)16-2-4-18(26-12-16)21(29)13-27-9-8-25-14-27;31-21(12-28-7-5-24-14-28)18-3-1-16(11-25-18)15-2-4-19-17(9-15)10-20-22(33-23(32)30(19)20)13-29-8-6-26-27-29;1-14(29)25-11-22-20-9-17-8-15(3-5-19(17)28(20)23(31)32-22)16-2-4-18(26-10-16)21(30)12-27-7-6-24-13-27;1-29-20(26)7-5-18-17-11-15-10-13(2-4-16(15)25(17)22(28)31-18)14-3-6-19(23-12-14)24-8-9-30-21(24)27;28-20-26(7-8-30-20)19-4-2-14(11-22-19)13-1-3-16-15(9-13)10-17-18(31-21(29)27(16)17)12-25-6-5-23-24-25;1-26-24-20(23-25-26)15-5-3-13(11-22-15)12-4-6-16-14(9-12)10-17-18(7-8-19(28)30-2)31-21(29)27(16)17;1-27-24-19(23-26-27)15-4-2-13(10-21-15)12-3-5-16-14(8-12)9-17-18(31-20(30)29(16)17)11-28-7-6-22-25-28;1-11(28)21-10-18-17-8-14-7-12(4-6-16(14)27(17)20(29)30-18)13-3-5-15(22-9-13)19-23-25-26(2)24-19/h2-5,8-10,12,14,20,22H,6-7,11,13H2,1H3;1-9,11,14,20,22H,10,12-13H2;2-8,10,13,20,22H,9,11-12H2,1H3,(H,25,29);2-4,6,10,12,17-18H,5,7-9,11H2,1H3;1-6,9,11,17-18H,7-8,10,12H2;3-6,9,11,17-18H,7-8,10H2,1-2H3;2-8,10,17-18H,9,11H2,1H3;3-7,9,17-18H,8,10H2,1-2H3,(H,21,28)/t3*20-,22-;5*17-,18-/m00000000/s1.
What are the key properties of N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate has a molecular weight of 3402.47 g/mol, XLogP of 17.72, 41 rotatable bonds, 2 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-imidazol-1-ylacetyl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;N-[[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;(3S,3aS)-6-[6-(2-oxo-1,3-oxazolidin-3-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-(2-imidazol-1-ylacetyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is sourced from PubChem (CID 159127350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).