(3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile

C81H68ClN13O9S2 — CID 158385011

About (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile

(3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile (PubChem CID 158385011) has the molecular formula C81H68ClN13O9S2 and a molecular weight of 1467.10 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile.

Molecular Properties

• Compound Name: (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile
• PubChem CID: 158385011
• Molecular Formula: C81H68ClN13O9S2
• Molecular Weight: 1467.10 g/mol
• Exact Mass: 1465.44
• IUPAC Name: (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile
• SMILES: COc1ccc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)ccc5N=C34)ccc2n1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nnccc4c3)C1=N2.Cc1sc2c(c1C)C(=O)[C@]1(O)CCN(c3ccc(C#N)c(Cl)c3)C1=N2.N#Cc1ccc(N2CC[C@@]3(O)C(=O)c4c(sc5c4CCCC5)N=C23)cc1
• InChI: InChI=1S/C22H19N3O3.C21H18N4O2.C20H17N3O2S.C18H14ClN3O2S/c1-13-3-6-18-16(11-13)20(26)22(27)9-10-25(21(22)24-18)15-5-7-17-14(12-15)4-8-19(23-17)28-2;1-12-9-16-18(10-13(12)2)23-20-21(27,19(16)26)6-8-25(20)15-3-4-17-14(11-15)5-7-22-24-17;21-11-12-5-7-13(8-6-12)23-10-9-20(25)17(24)16-14-3-1-2-4-15(14)26-18(16)22-19(20)23;1-9-10(2)25-16-14(9)15(23)18(24)5-6-22(17(18)21-16)12-4-3-11(8-20)13(19)7-12/h3-8,11-12,27H,9-10H2,1-2H3;3-5,7,9-11,27H,6,8H2,1-2H3;5-8,25H,1-4,9-10H2;3-4,7,24H,5-6H2,1-2H3/t22-;21-;20-;18-/m1111/s1
• InChIKey: GWGKWTUPQMBZSD-VAJJZTLNSA-N
• XLogP: 13.66
• TPSA: 307.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 5
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.10
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile?

The IUPAC name of (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile (CID 158385011) is (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile.

What is the SMILES notation for (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile?

The canonical SMILES for (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile is COc1ccc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)ccc5N=C34)ccc2n1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nnccc4c3)C1=N2.Cc1sc2c(c1C)C(=O)[C@]1(O)CCN(c3ccc(C#N)c(Cl)c3)C1=N2.N#Cc1ccc(N2CC[C@@]3(O)C(=O)c4c(sc5c4CCCC5)N=C23)cc1.

What is the InChIKey of (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile?

The InChIKey is GWGKWTUPQMBZSD-VAJJZTLNSA-N. The full InChI is InChI=1S/C22H19N3O3.C21H18N4O2.C20H17N3O2S.C18H14ClN3O2S/c1-13-3-6-18-16(11-13)20(26)22(27)9-10-25(21(22)24-18)15-5-7-17-14(12-15)4-8-19(23-17)28-2;1-12-9-16-18(10-13(12)2)23-20-21(27,19(16)26)6-8-25(20)15-3-4-17-14(11-15)5-7-22-24-17;21-11-12-5-7-13(8-6-12)23-10-9-20(25)17(24)16-14-3-1-2-4-15(14)26-18(16)22-19(20)23;1-9-10(2)25-16-14(9)15(23)18(24)5-6-22(17(18)21-16)12-4-3-11(8-20)13(19)7-12/h3-8,11-12,27H,9-10H2,1-2H3;3-5,7,9-11,27H,6,8H2,1-2H3;5-8,25H,1-4,9-10H2;3-4,7,24H,5-6H2,1-2H3/t22-;21-;20-;18-/m1111/s1.

What are the key properties of (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile?

(3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile has a molecular weight of 1467.10 g/mol, XLogP of 13.66, 5 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-hydroxy-1-(2-methoxyquinolin-6-yl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile is sourced from PubChem (CID 158385011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).