(3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one

C96H77Cl2FN14O11S3 — CID 160990866

About (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one

(3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one (PubChem CID 160990866) has the molecular formula C96H77Cl2FN14O11S3 and a molecular weight of 1788.86 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one.

Molecular Properties

• Compound Name: (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one
• PubChem CID: 160990866
• Molecular Formula: C96H77Cl2FN14O11S3
• Molecular Weight: 1788.86 g/mol
• Exact Mass: 1786.44
• IUPAC Name: (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one
• SMILES: Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3ccc4ncsc4c3)C1=N2.Cc1cc2c(s1)C(=O)[C@]1(O)CCN(c3ccc(C#N)c(Cl)c3)C1=N2.Cc1cc2c(s1)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(CO)c(Cl)c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ncc(C)cc4c3)C1=N2
• InChI: InChI=1S/C22H19N3O2.C19H17ClN2O3.C19H14FN3O2S.C19H15N3O2S.C17H12ClN3O2S/c1-13-3-5-19-17(10-13)20(26)22(27)7-8-25(21(22)24-19)16-4-6-18-15(11-16)9-14(2)12-23-18;1-11-2-5-16-14(8-11)17(24)19(25)6-7-22(18(19)21-16)13-4-3-12(10-23)15(20)9-13;1-10-6-15-12(8-13(10)20)17(24)19(25)4-5-23(18(19)22-15)11-2-3-14-16(7-11)26-9-21-14;1-11-9-15-16(25-11)17(23)19(24)6-8-22(18(19)21-15)13-4-5-14-12(10-13)3-2-7-20-14;1-9-6-13-14(24-9)15(22)17(23)4-5-21(16(17)20-13)11-3-2-10(8-19)12(18)7-11/h3-6,9-12,27H,7-8H2,1-2H3;2-5,8-9,23,25H,6-7,10H2,1H3;2-3,6-9,25H,4-5H2,1H3;2-5,7,9-10,24H,6,8H2,1H3;2-3,6-7,23H,4-5H2,1H3/t22-;3*19-;17-/m11111/s1
• InChIKey: TUPHPPMTCMOROR-ZXNBVINXSA-N
• XLogP: 17.26
• TPSA: 347.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 6
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.86
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one?

The IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one (CID 160990866) is (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one.

What is the SMILES notation for (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one?

The canonical SMILES for (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one is Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3ccc4ncsc4c3)C1=N2.Cc1cc2c(s1)C(=O)[C@]1(O)CCN(c3ccc(C#N)c(Cl)c3)C1=N2.Cc1cc2c(s1)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(CO)c(Cl)c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ncc(C)cc4c3)C1=N2.

What is the InChIKey of (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one?

The InChIKey is TUPHPPMTCMOROR-ZXNBVINXSA-N. The full InChI is InChI=1S/C22H19N3O2.C19H17ClN2O3.C19H14FN3O2S.C19H15N3O2S.C17H12ClN3O2S/c1-13-3-5-19-17(10-13)20(26)22(27)7-8-25(21(22)24-19)16-4-6-18-15(11-16)9-14(2)12-23-18;1-11-2-5-16-14(8-11)17(24)19(25)6-7-22(18(19)21-16)13-4-3-12(10-23)15(20)9-13;1-10-6-15-12(8-13(10)20)17(24)19(25)4-5-23(18(19)22-15)11-2-3-14-16(7-11)26-9-21-14;1-11-9-15-16(25-11)17(23)19(24)6-8-22(18(19)21-15)13-4-5-14-12(10-13)3-2-7-20-14;1-9-6-13-14(24-9)15(22)17(23)4-5-21(16(17)20-13)11-3-2-10(8-19)12(18)7-11/h3-6,9-12,27H,7-8H2,1-2H3;2-5,8-9,23,25H,6-7,10H2,1H3;2-3,6-9,25H,4-5H2,1H3;2-5,7,9-10,24H,6,8H2,1H3;2-3,6-7,23H,4-5H2,1H3/t22-;3*19-;17-/m11111/s1.

What are the key properties of (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one?

(3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one has a molecular weight of 1788.86 g/mol, XLogP of 17.26, 6 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-hydroxy-6-methyl-1-(3-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-6-fluoro-3a-hydroxy-7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-chloro-4-(hydroxymethyl)phenyl]-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(7S)-7-hydroxy-11-methyl-8-oxo-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-4-yl]benzonitrile;(7S)-7-hydroxy-11-methyl-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one is sourced from PubChem (CID 160990866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).