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

C78H67N13O9S2 — CID 162182360

IUPAC(3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccn4nccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cc4ncccc4s3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCN4)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnc4sccc4c3)C1=N2
InChIInChI=1S/C20H18N4O2.C20H19N3O3.2C19H15N3O2S/c1-12-9-16-17(10-13(12)2)22-19-20(26,18(16)25)5-8-23(19)14-4-7-24-15(11-14)3-6-21-24;1-12-2-4-15-14(10-12)18(24)20(25)6-8-23(19(20)22-15)13-3-5-16-17(11-13)26-9-7-21-16;1-11-2-3-15-14(8-11)16(23)19(24)5-6-22(18(19)21-15)13-9-12-4-7-25-17(12)20-10-13;1-11-4-5-13-12(9-11)17(23)19(24)6-8-22(18(19)21-13)16-10-14-15(25-16)3-2-7-20-14/h3-4,6-7,9-11,26H,5,8H2,1-2H3;2-5,10-11,21,25H,6-9H2,1H3;2-4,7-10,24H,5-6H2,1H3;2-5,7,9-10,24H,6,8H2,1H3/t2*20-;2*19-/m1111/s1
InChIKeyZPEWFFVVHMEUFF-LJEQREGKSA-N
MW1394.61 g/mol
LogP12.43
Rot. Bonds4

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

(3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 162182360) has the molecular formula C78H67N13O9S2 and a molecular weight of 1394.61 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID162182360
Molecular FormulaC78H67N13O9S2
Molecular Weight1394.61 g/mol
Exact Mass1393.46
IUPAC Name(3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccn4nccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cc4ncccc4s3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCN4)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnc4sccc4c3)C1=N2
InChIInChI=1S/C20H18N4O2.C20H19N3O3.2C19H15N3O2S/c1-12-9-16-17(10-13(12)2)22-19-20(26,18(16)25)5-8-23(19)14-4-7-24-15(11-14)3-6-21-24;1-12-2-4-15-14(10-12)18(24)20(25)6-8-23(19(20)22-15)13-3-5-16-17(11-13)26-9-7-21-16;1-11-2-3-15-14(8-11)16(23)19(24)5-6-22(18(19)21-15)13-9-12-4-7-25-17(12)20-10-13;1-11-4-5-13-12(9-11)17(23)19(24)6-8-22(18(19)21-13)16-10-14-15(25-16)3-2-7-20-14/h3-4,6-7,9-11,26H,5,8H2,1-2H3;2-5,10-11,21,25H,6-9H2,1H3;2-4,7-10,24H,5-6H2,1H3;2-5,7,9-10,24H,6,8H2,1H3/t2*20-;2*19-/m1111/s1
InChIKeyZPEWFFVVHMEUFF-LJEQREGKSA-N
XLogP12.43
TPSA275.94 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.61
LogP ≤ 512.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 162182360) is (3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccn4nccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cc4ncccc4s3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4c(c3)OCCN4)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnc4sccc4c3)C1=N2.
What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is ZPEWFFVVHMEUFF-LJEQREGKSA-N. The full InChI is InChI=1S/C20H18N4O2.C20H19N3O3.2C19H15N3O2S/c1-12-9-16-17(10-13(12)2)22-19-20(26,18(16)25)5-8-23(19)14-4-7-24-15(11-14)3-6-21-24;1-12-2-4-15-14(10-12)18(24)20(25)6-8-23(19(20)22-15)13-3-5-16-17(11-13)26-9-7-21-16;1-11-2-3-15-14(8-11)16(23)19(24)5-6-22(18(19)21-15)13-9-12-4-7-25-17(12)20-10-13;1-11-4-5-13-12(9-11)17(23)19(24)6-8-22(18(19)21-13)16-10-14-15(25-16)3-2-7-20-14/h3-4,6-7,9-11,26H,5,8H2,1-2H3;2-5,10-11,21,25H,6-9H2,1H3;2-4,7-10,24H,5-6H2,1H3;2-5,7,9-10,24H,6,8H2,1H3/t2*20-;2*19-/m1111/s1.
What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 1394.61 g/mol, XLogP of 12.43, 4 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-6,7-dimethyl-1-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[2,3-b]pyridin-5-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-thieno[3,2-b]pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 162182360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).