(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C77H68Cl2N14O9 — CID 161156583

IUPAC(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23)ccn1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc(CO)c(Cl)c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ncc(N)cc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnc(C#N)c(Cl)c3)C1=N2
InChIInChI=1S/C21H18N4O2.C19H18ClN3O3.C19H19N3O2.C18H13ClN4O2/c1-12-2-4-18-16(8-12)19(26)21(27)6-7-25(20(21)24-18)15-3-5-17-13(10-15)9-14(22)11-23-17;1-10-5-13-15(6-11(10)2)22-18-19(26,17(13)25)3-4-23(18)12-7-14(20)16(9-24)21-8-12;1-11-8-15-16(9-12(11)2)21-18-19(24,17(15)23)5-7-22(18)14-4-6-20-13(3)10-14;1-10-2-3-14-12(6-10)16(24)18(25)4-5-23(17(18)22-14)11-7-13(19)15(8-20)21-9-11/h2-5,8-11,27H,6-7,22H2,1H3;5-8,24,26H,3-4,9H2,1-2H3;4,6,8-10,24H,5,7H2,1-3H3;2-3,6-7,9,25H,4-5H2,1H3/t21-;2*19-;18-/m1111/s1
InChIKeyUPJIURUYIFPYLF-HMGAYUTRSA-N
MW1404.39 g/mol
LogP11.36
Rot. Bonds5

About (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 161156583) has the molecular formula C77H68Cl2N14O9 and a molecular weight of 1404.39 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-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-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID161156583
Molecular FormulaC77H68Cl2N14O9
Molecular Weight1404.39 g/mol
Exact Mass1402.47
IUPAC Name(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23)ccn1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc(CO)c(Cl)c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ncc(N)cc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnc(C#N)c(Cl)c3)C1=N2
InChIInChI=1S/C21H18N4O2.C19H18ClN3O3.C19H19N3O2.C18H13ClN4O2/c1-12-2-4-18-16(8-12)19(26)21(27)6-7-25(20(21)24-18)15-3-5-17-13(10-15)9-14(22)11-23-17;1-10-5-13-15(6-11(10)2)22-18-19(26,17(13)25)3-4-23(18)12-7-14(20)16(9-24)21-8-12;1-11-8-15-16(9-12(11)2)21-18-19(24,17(15)23)5-7-22(18)14-4-6-20-13(3)10-14;1-10-2-3-14-12(6-10)16(24)18(25)4-5-23(17(18)22-14)11-7-13(19)15(8-20)21-9-11/h2-5,8-11,27H,6-7,22H2,1H3;5-8,24,26H,3-4,9H2,1-2H3;4,6,8-10,24H,5,7H2,1-3H3;2-3,6-7,9,25H,4-5H2,1H3/t21-;2*19-;18-/m1111/s1
InChIKeyUPJIURUYIFPYLF-HMGAYUTRSA-N
XLogP11.36
TPSA333.20 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds5
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001404.39
LogP ≤ 511.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-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-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-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-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 161156583) is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-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-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-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-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23)ccn1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3cnc(CO)c(Cl)c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ncc(N)cc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnc(C#N)c(Cl)c3)C1=N2.
What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is UPJIURUYIFPYLF-HMGAYUTRSA-N. The full InChI is InChI=1S/C21H18N4O2.C19H18ClN3O3.C19H19N3O2.C18H13ClN4O2/c1-12-2-4-18-16(8-12)19(26)21(27)6-7-25(20(21)24-18)15-3-5-17-13(10-15)9-14(22)11-23-17;1-10-5-13-15(6-11(10)2)22-18-19(26,17(13)25)3-4-23(18)12-7-14(20)16(9-24)21-8-12;1-11-8-15-16(9-12(11)2)21-18-19(24,17(15)23)5-7-22(18)14-4-6-20-13(3)10-14;1-10-2-3-14-12(6-10)16(24)18(25)4-5-23(17(18)22-14)11-7-13(19)15(8-20)21-9-11/h2-5,8-11,27H,6-7,22H2,1H3;5-8,24,26H,3-4,9H2,1-2H3;4,6,8-10,24H,5,7H2,1-3H3;2-3,6-7,9,25H,4-5H2,1H3/t21-;2*19-;18-/m1111/s1.
What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 1404.39 g/mol, XLogP of 11.36, 5 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-4-pyridinyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-(3-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 161156583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).