(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C83H75N13O9S2 — CID 158320084

About (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 158320084) has the molecular formula C83H75N13O9S2 and a molecular weight of 1462.73 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

• Compound Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
• PubChem CID: 158320084
• Molecular Formula: C83H75N13O9S2
• Molecular Weight: 1462.73 g/mol
• Exact Mass: 1461.53
• IUPAC Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
• SMILES: Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCN4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc4sccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2s1
• InChI: InChI=1S/C21H18N4O2.C21H21N3O3.C21H19N3O2S.C20H17N3O2S/c1-12-2-5-17-15(10-12)19(26)21(27)8-9-25(20(21)24-17)14-4-6-16-13(11-14)3-7-18(22)23-16;1-12-9-15-17(10-13(12)2)23-20-21(26,19(15)25)5-7-24(20)14-3-4-16-18(11-14)27-8-6-22-16;1-11-8-15-16(9-12(11)2)23-20-21(26,19(15)25)6-7-24(20)14-4-5-18-17(10-14)22-13(3)27-18;1-11-7-15-16(8-12(11)2)22-19-20(25,17(15)24)4-5-23(19)14-9-13-3-6-26-18(13)21-10-14/h2-7,10-11,27H,8-9H2,1H3,(H2,22,23);3-4,9-11,22,26H,5-8H2,1-2H3;4-5,8-10,26H,6-7H2,1-3H3;3,6-10,25H,4-5H2,1-2H3/t3*21-;20-/m1111/s1
• InChIKey: GOSXBZNZGDHNGM-ITDYZRFDSA-N
• XLogP: 13.84
• TPSA: 297.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 4
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1462.73
LogP ≤ 5	13.84
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-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?

The IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 158320084) is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

What is the SMILES notation for (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?

The canonical SMILES for (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCN4)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc4sccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2s1.

What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?

The InChIKey is GOSXBZNZGDHNGM-ITDYZRFDSA-N. The full InChI is InChI=1S/C21H18N4O2.C21H21N3O3.C21H19N3O2S.C20H17N3O2S/c1-12-2-5-17-15(10-12)19(26)21(27)8-9-25(20(21)24-17)14-4-6-16-13(11-14)3-7-18(22)23-16;1-12-9-15-17(10-13(12)2)23-20-21(26,19(15)25)5-7-24(20)14-3-4-16-18(11-14)27-8-6-22-16;1-11-8-15-16(9-12(11)2)23-20-21(26,19(15)25)6-7-24(20)14-4-5-18-17(10-14)22-13(3)27-18;1-11-7-15-16(8-12(11)2)22-19-20(25,17(15)24)4-5-23(19)14-9-13-3-6-26-18(13)21-10-14/h2-7,10-11,27H,8-9H2,1H3,(H2,22,23);3-4,9-11,22,26H,5-8H2,1-2H3;4-5,8-10,26H,6-7H2,1-3H3;3,6-10,25H,4-5H2,1-2H3/t3*21-;20-/m1111/s1.

What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?

(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 1462.73 g/mol, XLogP of 13.84, 4 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-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 158320084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).