(3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one

C80H64N14O9S2 — CID 160878030

IUPAC(3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4c(C)noc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(C#N)ccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nsnc4c3)C1=N2.Cc1sc2c(c1C)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2
InChIInChI=1S/C22H16N4O2.C20H17N3O3.C20H17N3O2S.C18H14N4O2S/c1-13-2-6-19-17(10-13)20(27)22(28)8-9-26(21(22)25-19)16-5-7-18-14(11-16)3-4-15(12-23)24-18;1-11-3-6-16-15(9-11)18(24)20(25)7-8-23(19(20)21-16)13-4-5-14-12(2)22-26-17(14)10-13;1-11-12(2)26-18-16(11)17(24)20(25)7-9-23(19(20)22-18)14-5-6-15-13(10-14)4-3-8-21-15;1-10-2-4-13-12(8-10)16(23)18(24)6-7-22(17(18)19-13)11-3-5-14-15(9-11)21-25-20-14/h2-7,10-11,28H,8-9H2,1H3;3-6,9-10,25H,7-8H2,1-2H3;3-6,8,10,25H,7,9H2,1-2H3;2-5,8-9,24H,6-7H2,1H3/t22-;2*20-;18-/m1111/s1
InChIKeySMQUBAHYZFMTPX-IAOXKSDHSA-N
MW1429.61 g/mol
LogP13.24
Rot. Bonds4

About (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one

(3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (PubChem CID 160878030) has the molecular formula C80H64N14O9S2 and a molecular weight of 1429.61 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one.

Molecular Properties

Compound Name(3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
PubChem CID160878030
Molecular FormulaC80H64N14O9S2
Molecular Weight1429.61 g/mol
Exact Mass1428.44
IUPAC Name(3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4c(C)noc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(C#N)ccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nsnc4c3)C1=N2.Cc1sc2c(c1C)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2
InChIInChI=1S/C22H16N4O2.C20H17N3O3.C20H17N3O2S.C18H14N4O2S/c1-13-2-6-19-17(10-13)20(27)22(28)8-9-26(21(22)25-19)16-5-7-18-14(11-16)3-4-15(12-23)24-18;1-11-3-6-16-15(9-11)18(24)20(25)7-8-23(19(20)21-16)13-4-5-14-12(2)22-26-17(14)10-13;1-11-12(2)26-18-16(11)17(24)20(25)7-9-23(19(20)22-18)14-5-6-15-13(10-14)4-3-8-21-15;1-10-2-4-13-12(8-10)16(23)18(24)6-7-22(17(18)19-13)11-3-5-14-15(9-11)21-25-20-14/h2-7,10-11,28H,8-9H2,1H3;3-6,9-10,25H,7-8H2,1-2H3;3-6,8,10,25H,7,9H2,1-2H3;2-5,8-9,24H,6-7H2,1H3/t22-;2*20-;18-/m1111/s1
InChIKeySMQUBAHYZFMTPX-IAOXKSDHSA-N
XLogP13.24
TPSA312.98 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds4
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.61
LogP ≤ 513.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
The IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (CID 160878030) is (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one.
What is the SMILES notation for (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
The canonical SMILES for (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one is Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4c(C)noc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(C#N)ccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nsnc4c3)C1=N2.Cc1sc2c(c1C)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.
What is the InChIKey of (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
The InChIKey is SMQUBAHYZFMTPX-IAOXKSDHSA-N. The full InChI is InChI=1S/C22H16N4O2.C20H17N3O3.C20H17N3O2S.C18H14N4O2S/c1-13-2-6-19-17(10-13)20(27)22(28)8-9-26(21(22)25-19)16-5-7-18-14(11-16)3-4-15(12-23)24-18;1-11-3-6-16-15(9-11)18(24)20(25)7-8-23(19(20)21-16)13-4-5-14-12(2)22-26-17(14)10-13;1-11-12(2)26-18-16(11)17(24)20(25)7-9-23(19(20)22-18)14-5-6-15-13(10-14)4-3-8-21-15;1-10-2-4-13-12(8-10)16(23)18(24)6-7-22(17(18)19-13)11-3-5-14-15(9-11)21-25-20-14/h2-7,10-11,28H,8-9H2,1H3;3-6,9-10,25H,7-8H2,1-2H3;3-6,8,10,25H,7,9H2,1-2H3;2-5,8-9,24H,6-7H2,1H3/t22-;2*20-;18-/m1111/s1.
What are the key properties of (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
(3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one has a molecular weight of 1429.61 g/mol, XLogP of 13.24, 4 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;6-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]quinoline-2-carbonitrile;(3aS)-1-(2,1,3-benzothiadiazol-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5,6-dimethyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one is sourced from PubChem (CID 160878030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).