(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-6-yl)-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one

C87H82ClN13O10S — CID 158013309

About (3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-6-yl)-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one

(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-6-yl)-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one (PubChem CID 158013309) has the molecular formula C87H82ClN13O10S and a molecular weight of 1537.21 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-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-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-6-yl)-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one
• PubChem CID: 158013309
• Molecular Formula: C87H82ClN13O10S
• Molecular Weight: 1537.21 g/mol
• Exact Mass: 1535.57
• IUPAC Name: (3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-6-yl)-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one
• SMILES: COc1cnc2ccc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)cc2c1.COc1ncc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23)cc1Cl.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncc(CN(C)C)cc4c3)C1=N2.Cc1ccc2cc(N3CC[C@@]4(O)C(=O)c5sc(C)cc5N=C34)ccc2n1
• InChI: InChI=1S/C25H26N4O2.C23H21N3O3.C20H17N3O2S.C19H18ClN3O3/c1-15-9-20-22(10-16(15)2)27-24-25(31,23(20)30)7-8-29(24)19-5-6-21-18(12-19)11-17(13-26-21)14-28(3)4;1-13-8-18-20(9-14(13)2)25-22-23(28,21(18)27)6-7-26(22)16-4-5-19-15(10-16)11-17(29-3)12-24-19;1-11-3-4-13-10-14(5-6-15(13)21-11)23-8-7-20(25)18(24)17-16(22-19(20)23)9-12(2)26-17;1-10-6-13-15(7-11(10)2)22-18-19(25,16(13)24)4-5-23(18)12-8-14(20)17(26-3)21-9-12/h5-6,9-13,31H,7-8,14H2,1-4H3;4-5,8-12,28H,6-7H2,1-3H3;3-6,9-10,25H,7-8H2,1-2H3;6-9,25H,4-5H2,1-3H3/t25-;23-;20-;19-/m1111/s1
• InChIKey: FFDUJNUJMRXITK-LTNDRMBWSA-N
• XLogP: 14.52
• TPSA: 284.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.21
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-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-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-6-yl)-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one (CID 158013309) is (3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-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-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-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-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-6-yl)-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one is COc1cnc2ccc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)cc2c1.COc1ncc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23)cc1Cl.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncc(CN(C)C)cc4c3)C1=N2.Cc1ccc2cc(N3CC[C@@]4(O)C(=O)c5sc(C)cc5N=C34)ccc2n1.

What is the InChIKey of (3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-6-yl)-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one?

The InChIKey is FFDUJNUJMRXITK-LTNDRMBWSA-N. The full InChI is InChI=1S/C25H26N4O2.C23H21N3O3.C20H17N3O2S.C19H18ClN3O3/c1-15-9-20-22(10-16(15)2)27-24-25(31,23(20)30)7-8-29(24)19-5-6-21-18(12-19)11-17(13-26-21)14-28(3)4;1-13-8-18-20(9-14(13)2)25-22-23(28,21(18)27)6-7-26(22)16-4-5-19-15(10-16)11-17(29-3)12-24-19;1-11-3-4-13-10-14(5-6-15(13)21-11)23-8-7-20(25)18(24)17-16(22-19(20)23)9-12(2)26-17;1-10-6-13-15(7-11(10)2)22-18-19(25,16(13)24)4-5-23(18)12-8-14(20)17(26-3)21-9-12/h5-6,9-13,31H,7-8,14H2,1-4H3;4-5,8-12,28H,6-7H2,1-3H3;3-6,9-10,25H,7-8H2,1-2H3;6-9,25H,4-5H2,1-3H3/t25-;23-;20-;19-/m1111/s1.

What are the key properties of (3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-6-yl)-10-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,11-trien-8-one?

(3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-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 1537.21 g/mol, XLogP of 14.52, 8 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-hydroxy-1-(3-methoxyquinolin-6-yl)-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(5-chloro-6-methoxy-3-pyridinyl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[3-[(dimethylamino)methyl]quinolin-6-yl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(7S)-7-hydroxy-11-methyl-4-(2-methylquinolin-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 158013309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).