(3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile

C100H82F3N15O11S — CID 158346348

About (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile

(3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile (PubChem CID 158346348) has the molecular formula C100H82F3N15O11S and a molecular weight of 1758.91 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile.

Molecular Properties

• Compound Name: (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile
• PubChem CID: 158346348
• Molecular Formula: C100H82F3N15O11S
• Molecular Weight: 1758.91 g/mol
• Exact Mass: 1757.60
• IUPAC Name: (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile
• SMILES: CCc1cc2c(s1)N=C1N(c3ccc(C#N)cc3)CC[C@@]1(O)C2=O.COc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)ccn1.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4cccnc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ccncc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2
• InChI: InChI=1S/3C21H17N3O2.C19H16F3N3O3.C18H15N3O2S/c1-13-2-5-18-17(10-13)19(25)21(26)7-9-24(20(21)23-18)16-4-3-14-6-8-22-12-15(14)11-16;1-13-4-7-17-16(11-13)19(25)21(26)8-10-24(20(21)23-17)15-6-5-14-3-2-9-22-18(14)12-15;1-13-4-6-18-16(11-13)19(25)21(26)8-10-24(20(21)23-18)15-5-7-17-14(12-15)3-2-9-22-17;1-10-7-12-14(9-13(10)19(20,21)22)24-17-18(27,16(12)26)4-6-25(17)11-3-5-23-15(8-11)28-2;1-2-13-9-14-15(22)18(23)7-8-21(17(18)20-16(14)24-13)12-5-3-11(10-19)4-6-12/h2-6,8,10-12,26H,7,9H2,1H3;2*2-7,9,11-12,26H,8,10H2,1H3;3,5,7-9,27H,4,6H2,1-2H3;3-6,9,23H,2,7-8H2,1H3/t3*21-;2*18-/m11111/s1
• InChIKey: GRTWRURLXOSLAT-LBZSZTAPSA-N
• XLogP: 16.57
• TPSA: 349.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 7
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.91
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile?

The IUPAC name of (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile (CID 158346348) is (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile.

What is the SMILES notation for (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile?

The canonical SMILES for (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile is CCc1cc2c(s1)N=C1N(c3ccc(C#N)cc3)CC[C@@]1(O)C2=O.COc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)ccn1.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4cccnc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ccncc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.

What is the InChIKey of (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile?

The InChIKey is GRTWRURLXOSLAT-LBZSZTAPSA-N. The full InChI is InChI=1S/3C21H17N3O2.C19H16F3N3O3.C18H15N3O2S/c1-13-2-5-18-17(10-13)19(25)21(26)7-9-24(20(21)23-18)16-4-3-14-6-8-22-12-15(14)11-16;1-13-4-7-17-16(11-13)19(25)21(26)8-10-24(20(21)23-17)15-6-5-14-3-2-9-22-18(14)12-15;1-13-4-6-18-16(11-13)19(25)21(26)8-10-24(20(21)23-18)15-5-7-17-14(12-15)3-2-9-22-17;1-10-7-12-14(9-13(10)19(20,21)22)24-17-18(27,16(12)26)4-6-25(17)11-3-5-23-15(8-11)28-2;1-2-13-9-14-15(22)18(23)7-8-21(17(18)20-16(14)24-13)12-5-3-11(10-19)4-6-12/h2-6,8,10-12,26H,7,9H2,1H3;2*2-7,9,11-12,26H,8,10H2,1H3;3,5,7-9,27H,4,6H2,1-2H3;3-6,9,23H,2,7-8H2,1H3/t3*21-;2*18-/m11111/s1.

What are the key properties of (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile?

(3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile has a molecular weight of 1758.91 g/mol, XLogP of 16.57, 7 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-hydroxy-1-isoquinolin-7-yl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinolin-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;4-[(9S)-5-ethyl-9-hydroxy-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile is sourced from PubChem (CID 158346348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).