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

C97H80ClF3N14O11S2 — CID 161129685

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

(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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one (PubChem CID 161129685) has the molecular formula C97H80ClF3N14O11S2 and a molecular weight of 1774.37 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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-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-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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one
• PubChem CID: 161129685
• Molecular Formula: C97H80ClF3N14O11S2
• Molecular Weight: 1774.37 g/mol
• Exact Mass: 1772.52
• 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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one
• SMILES: COc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)ccn1.Cc1cc2c(s1)C(=O)[C@]1(O)CCN(c3ccc(C)c(Cl)c3)C1=N2.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(c3ccc4ncsc4c3)C1=N2
• InChI: InChI=1S/2C21H17N3O2.C19H16F3N3O3.C19H15N3O2S.C17H15ClN2O2S/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;1-10-7-12-14(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;1-11-2-4-14-13(8-11)17(23)19(24)6-7-22(18(19)21-14)12-3-5-15-16(9-12)25-10-20-15;1-9-3-4-11(8-12(9)18)20-6-5-17(22)15(21)14-13(19-16(17)20)7-10(2)23-14/h2-6,8,10-12,26H,7,9H2,1H3;2-7,9,11-12,26H,8,10H2,1H3;3,5,7-9,27H,4,6H2,1-2H3;2-5,8-10,24H,6-7H2,1H3;3-4,7-8,22H,5-6H2,1-2H3/t2*21-;18-;19-;17-/m11111/s1
• InChIKey: UMADJDJMRIHYEM-WXWGFPBYSA-N
• XLogP: 17.47
• TPSA: 325.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 6
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.37
LogP ≤ 5	17.47
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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-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-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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one (CID 161129685) 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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-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-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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-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-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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one is COc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)ccn1.Cc1cc2c(s1)C(=O)[C@]1(O)CCN(c3ccc(C)c(Cl)c3)C1=N2.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(c3ccc4ncsc4c3)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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one?

The InChIKey is UMADJDJMRIHYEM-WXWGFPBYSA-N. The full InChI is InChI=1S/2C21H17N3O2.C19H16F3N3O3.C19H15N3O2S.C17H15ClN2O2S/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;1-10-7-12-14(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;1-11-2-4-14-13(8-11)17(23)19(24)6-7-22(18(19)21-14)12-3-5-15-16(9-12)25-10-20-15;1-9-3-4-11(8-12(9)18)20-6-5-17(22)15(21)14-13(19-16(17)20)7-10(2)23-14/h2-6,8,10-12,26H,7,9H2,1H3;2-7,9,11-12,26H,8,10H2,1H3;3,5,7-9,27H,4,6H2,1-2H3;2-5,8-10,24H,6-7H2,1H3;3-4,7-8,22H,5-6H2,1-2H3/t2*21-;18-;19-;17-/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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one?

(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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one has a molecular weight of 1774.37 g/mol, XLogP of 17.47, 6 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-7-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-4-(3-chloro-4-methylphenyl)-7-hydroxy-11-methyl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one is sourced from PubChem (CID 161129685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).