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

C95H87Cl2N17O12S — CID 162150385

IUPAC(3aS)-3a-hydroxy-6,7-dimethyl-1-[2-(methylamino)-4-pyridinyl]-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;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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
SMILESCCc1cc2c(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(c3cnc(CO)c(Cl)c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnc(C#N)c(Cl)c3)C1=N2
InChIInChI=1S/C20H17N3O2S.C19H18ClN3O3.C19H20N4O2.C19H19N3O3.C18H13ClN4O2/c1-2-14-11-16-17(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;1-10-5-13-15(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;1-11-8-14-15(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;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/h3-6,8,10-11,25H,2,7,9H2,1H3;5-8,24,26H,3-4,9H2,1-2H3;4,6,8-10,25H,5,7H2,1-3H3,(H,20,21);4-5,8-10,24H,6-7H2,1-3H3;2-3,6-7,9,25H,4-5H2,1H3/t20-;3*19-;18-/m11111/s1
InChIKeyZLCZOURNZSECHQ-WPZSPUFYSA-N
MW1761.82 g/mol
LogP14.40
Rot. Bonds9

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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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 162150385) has the molecular formula C95H87Cl2N17O12S and a molecular weight of 1761.82 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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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 CID162150385
Molecular FormulaC95H87Cl2N17O12S
Molecular Weight1761.82 g/mol
Exact Mass1759.58
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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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
SMILESCCc1cc2c(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(c3cnc(CO)c(Cl)c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnc(C#N)c(Cl)c3)C1=N2
InChIInChI=1S/C20H17N3O2S.C19H18ClN3O3.C19H20N4O2.C19H19N3O3.C18H13ClN4O2/c1-2-14-11-16-17(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;1-10-5-13-15(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;1-11-8-14-15(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;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/h3-6,8,10-11,25H,2,7,9H2,1H3;5-8,24,26H,3-4,9H2,1-2H3;4,6,8-10,25H,5,7H2,1-3H3,(H,20,21);4-5,8-10,24H,6-7H2,1-3H3;2-3,6-7,9,25H,4-5H2,1H3/t20-;3*19-;18-/m11111/s1
InChIKeyZLCZOURNZSECHQ-WPZSPUFYSA-N
XLogP14.40
TPSA394.23 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds9
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001761.82
LogP ≤ 514.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

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

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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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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 162150385) 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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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(c3cnc(CO)c(Cl)c3)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-(methylamino)-4-pyridinyl]-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;5-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-3-chloropyridine-2-carbonitrile;(3aS)-1-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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 ZLCZOURNZSECHQ-WPZSPUFYSA-N. The full InChI is InChI=1S/C20H17N3O2S.C19H18ClN3O3.C19H20N4O2.C19H19N3O3.C18H13ClN4O2/c1-2-14-11-16-17(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;1-10-5-13-15(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;1-11-8-14-15(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;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/h3-6,8,10-11,25H,2,7,9H2,1H3;5-8,24,26H,3-4,9H2,1-2H3;4,6,8-10,25H,5,7H2,1-3H3,(H,20,21);4-5,8-10,24H,6-7H2,1-3H3;2-3,6-7,9,25H,4-5H2,1H3/t20-;3*19-;18-/m11111/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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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 1761.82 g/mol, XLogP of 14.40, 9 rotatable bonds, 7 hydrogen bond donors, and 30 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-(6-methoxy-3-pyridinyl)-6,7-dimethyl-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-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3a-hydroxy-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 162150385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).