(3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one

C80H76N12O11S — CID 158254837

About (3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-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-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one (PubChem CID 158254837) has the molecular formula C80H76N12O11S and a molecular weight of 1413.63 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-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-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one
• PubChem CID: 158254837
• Molecular Formula: C80H76N12O11S
• Molecular Weight: 1413.63 g/mol
• Exact Mass: 1412.55
• IUPAC Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one
• SMILES: CCc1cc2c(s1)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.CNc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23)ccn1.COc1ccc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23)cn1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4oc(CO)cc4c3)C1=N2
• InChI: InChI=1S/C22H20N2O4.C20H17N3O2S.C19H20N4O2.C19H19N3O3/c1-12-7-17-18(8-13(12)2)23-21-22(27,20(17)26)5-6-24(21)15-3-4-19-14(9-15)10-16(11-25)28-19;1-2-14-11-16-17(26-14)18(24)20(25)7-9-23(19(20)22-16)13-5-6-15-12(10-13)4-3-8-21-15;1-11-8-14-15(9-12(11)2)22-18-19(25,17(14)24)5-7-23(18)13-4-6-21-16(10-13)20-3;1-11-8-14-15(9-12(11)2)21-18-19(24,17(14)23)6-7-22(18)13-4-5-16(25-3)20-10-13/h3-4,7-10,25,27H,5-6,11H2,1-2H3;3-6,8,10-11,25H,2,7,9H2,1H3;4,6,8-10,25H,5,7H2,1-3H3,(H,20,21);4-5,8-10,24H,6-7H2,1-3H3/t22-;20-;2*19-/m1111/s1
• InChIKey: GHDQWJXOGYBMLU-WFKGYAGPSA-N
• XLogP: 12.32
• TPSA: 304.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1413.63
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-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-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one (CID 158254837) is (3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-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-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-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-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-4-quinolin-6-yl-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one is CCc1cc2c(s1)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.CNc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23)ccn1.COc1ccc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23)cn1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4oc(CO)cc4c3)C1=N2.

What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-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 GHDQWJXOGYBMLU-WFKGYAGPSA-N. The full InChI is InChI=1S/C22H20N2O4.C20H17N3O2S.C19H20N4O2.C19H19N3O3/c1-12-7-17-18(8-13(12)2)23-21-22(27,20(17)26)5-6-24(21)15-3-4-19-14(9-15)10-16(11-25)28-19;1-2-14-11-16-17(26-14)18(24)20(25)7-9-23(19(20)22-16)13-5-6-15-12(10-13)4-3-8-21-15;1-11-8-14-15(9-12(11)2)22-18-19(25,17(14)24)5-7-23(18)13-4-6-21-16(10-13)20-3;1-11-8-14-15(9-12(11)2)21-18-19(24,17(14)23)6-7-22(18)13-4-5-16(25-3)20-10-13/h3-4,7-10,25,27H,5-6,11H2,1-2H3;3-6,8,10-11,25H,2,7,9H2,1H3;4,6,8-10,25H,5,7H2,1-3H3,(H,20,21);4-5,8-10,24H,6-7H2,1-3H3/t22-;20-;2*19-/m1111/s1.

What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-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-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-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 1413.63 g/mol, XLogP of 12.32, 8 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-[2-(hydroxymethyl)-1-benzofuran-5-yl]-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(6-methoxy-3-pyridinyl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-11-ethyl-7-hydroxy-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 158254837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).