(3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C93H82F2N12O12S — CID 159290973

About (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 159290973) has the molecular formula C93H82F2N12O12S and a molecular weight of 1629.81 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

• Compound Name: (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
• PubChem CID: 159290973
• Molecular Formula: C93H82F2N12O12S
• Molecular Weight: 1629.81 g/mol
• Exact Mass: 1628.59
• IUPAC Name: (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
• SMILES: COc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)ccc4N=C23)ccn1.COc1cccc(N2CC[C@@]3(O)C(=O)c4cc(C)ccc4N=C23)c1.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2.Cc1ccc(N2CC[C@@]3(O)C(=O)c4cc(F)c(C)cc4N=C23)cc1.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4scnc4c3)C1=N2
• InChI: InChI=1S/C19H17FN2O2.C19H15N3O2S.C19H18N2O3.C18H15FN2O2.C18H17N3O3/c1-11-3-5-13(6-4-11)22-8-7-19(24)17(23)14-10-15(20)12(2)9-16(14)21-18(19)22;1-11-2-4-14-13(8-11)17(23)19(24)6-7-22(18(19)21-14)12-3-5-16-15(9-12)20-10-25-16;1-12-6-7-16-15(10-12)17(22)19(23)8-9-21(18(19)20-16)13-4-3-5-14(11-13)24-2;1-11-9-15-13(10-14(11)19)16(22)18(23)7-8-21(17(18)20-15)12-5-3-2-4-6-12;1-11-3-4-14-13(9-11)16(22)18(23)6-8-21(17(18)20-14)12-5-7-19-15(10-12)24-2/h3-6,9-10,24H,7-8H2,1-2H3;2-5,8-10,24H,6-7H2,1H3;3-7,10-11,23H,8-9H2,1-2H3;2-6,9-10,23H,7-8H2,1H3;3-5,7,9-10,23H,6,8H2,1-2H3/t3*19-;2*18-/m11111/s1
• InChIKey: LACPWWHTVSAJLD-WBOMLMFFSA-N
• XLogP: 14.92
• TPSA: 308.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 7
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.81
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?

The IUPAC name of (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 159290973) is (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

What is the SMILES notation for (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?

The canonical SMILES for (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is COc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)ccc4N=C23)ccn1.COc1cccc(N2CC[C@@]3(O)C(=O)c4cc(C)ccc4N=C23)c1.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2.Cc1ccc(N2CC[C@@]3(O)C(=O)c4cc(F)c(C)cc4N=C23)cc1.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4scnc4c3)C1=N2.

What is the InChIKey of (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?

The InChIKey is LACPWWHTVSAJLD-WBOMLMFFSA-N. The full InChI is InChI=1S/C19H17FN2O2.C19H15N3O2S.C19H18N2O3.C18H15FN2O2.C18H17N3O3/c1-11-3-5-13(6-4-11)22-8-7-19(24)17(23)14-10-15(20)12(2)9-16(14)21-18(19)22;1-11-2-4-14-13(8-11)17(23)19(24)6-7-22(18(19)21-14)12-3-5-16-15(9-12)20-10-25-16;1-12-6-7-16-15(10-12)17(22)19(23)8-9-21(18(19)20-16)13-4-3-5-14(11-13)24-2;1-11-9-15-13(10-14(11)19)16(22)18(23)7-8-21(17(18)20-15)12-5-3-2-4-6-12;1-11-3-4-14-13(9-11)16(22)18(23)6-8-21(17(18)20-14)12-5-7-19-15(10-12)24-2/h3-6,9-10,24H,7-8H2,1-2H3;2-5,8-10,24H,6-7H2,1H3;3-7,10-11,23H,8-9H2,1-2H3;2-6,9-10,23H,7-8H2,1H3;3-5,7,9-10,23H,6,8H2,1-2H3/t3*19-;2*18-/m11111/s1.

What are the key properties of (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?

(3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 1629.81 g/mol, XLogP of 14.92, 7 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-hydroxy-1-(3-methoxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(4-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 159290973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).