(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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C88H76N14O8S — CID 159359772

IUPAC(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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(C#N)ccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1ccc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2n1.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2s1
InChIInChI=1S/C23H18N4O2.C23H21N3O2.C21H18N4O2.C21H19N3O2S/c1-13-9-18-20(10-14(13)2)26-22-23(29,21(18)28)7-8-27(22)17-5-6-19-15(11-17)3-4-16(12-24)25-19;1-13-10-18-20(11-14(13)2)25-22-23(28,21(18)27)8-9-26(22)17-6-7-19-16(12-17)5-4-15(3)24-19;1-12-2-5-17-15(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;1-11-8-15-16(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/h3-6,9-11,29H,7-8H2,1-2H3;4-7,10-12,28H,8-9H2,1-3H3;2-7,10-11,27H,8-9H2,1H3,(H2,22,23);4-5,8-10,26H,6-7H2,1-3H3/t2*23-;2*21-/m1111/s1
InChIKeyLIJQIKKRCCZNJT-UXBFMUSRSA-N
MW1489.73 g/mol
LogP14.70
Rot. Bonds4

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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 159359772) has the molecular formula C88H76N14O8S and a molecular weight of 1489.73 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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-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-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID159359772
Molecular FormulaC88H76N14O8S
Molecular Weight1489.73 g/mol
Exact Mass1488.57
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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(C#N)ccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1ccc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2n1.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2s1
InChIInChI=1S/C23H18N4O2.C23H21N3O2.C21H18N4O2.C21H19N3O2S/c1-13-9-18-20(10-14(13)2)26-22-23(29,21(18)28)7-8-27(22)17-5-6-19-15(11-17)3-4-16(12-24)25-19;1-13-10-18-20(11-14(13)2)25-22-23(28,21(18)27)8-9-26(22)17-6-7-19-16(12-17)5-4-15(3)24-19;1-12-2-5-17-15(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;1-11-8-15-16(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/h3-6,9-11,29H,7-8H2,1-2H3;4-7,10-12,28H,8-9H2,1-3H3;2-7,10-11,27H,8-9H2,1H3,(H2,22,23);4-5,8-10,26H,6-7H2,1-3H3/t2*23-;2*21-/m1111/s1
InChIKeyLIJQIKKRCCZNJT-UXBFMUSRSA-N
XLogP14.70
TPSA312.97 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds4
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001489.73
LogP ≤ 514.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze (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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-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-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-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-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 159359772) 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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-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-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-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-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(C#N)ccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1ccc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2n1.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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is LIJQIKKRCCZNJT-UXBFMUSRSA-N. The full InChI is InChI=1S/C23H18N4O2.C23H21N3O2.C21H18N4O2.C21H19N3O2S/c1-13-9-18-20(10-14(13)2)26-22-23(29,21(18)28)7-8-27(22)17-5-6-19-15(11-17)3-4-16(12-24)25-19;1-13-10-18-20(11-14(13)2)25-22-23(28,21(18)27)8-9-26(22)17-6-7-19-16(12-17)5-4-15(3)24-19;1-12-2-5-17-15(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;1-11-8-15-16(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/h3-6,9-11,29H,7-8H2,1-2H3;4-7,10-12,28H,8-9H2,1-3H3;2-7,10-11,27H,8-9H2,1H3,(H2,22,23);4-5,8-10,26H,6-7H2,1-3H3/t2*23-;2*21-/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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-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-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 1489.73 g/mol, XLogP of 14.70, 4 rotatable bonds, 5 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-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 159359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).