(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one

C87H81N13O8S3 — CID 159439546

IUPAC(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
SMILESCCc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2s1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4sc(C(C)C)nc4c3)C1=N2.Cc1ccc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)sc5N=C34)ccc2n1
InChIInChI=1S/C23H23N3O2S.C22H20N4O2.C22H21N3O2S.C20H17N3O2S/c1-12(2)21-24-18-11-15(5-6-19(18)29-21)26-8-7-23(28)20(27)16-9-13(3)14(4)10-17(16)25-22(23)26;1-12-9-16-18(10-13(12)2)25-21-22(28,20(16)27)7-8-26(21)15-4-5-17-14(11-15)3-6-19(23)24-17;1-4-19-23-17-11-14(5-6-18(17)28-19)25-8-7-22(27)20(26)15-9-12(2)13(3)10-16(15)24-21(22)25;1-11-3-4-13-10-14(5-6-16(13)21-11)23-8-7-20(25)17(24)15-9-12(2)26-18(15)22-19(20)23/h5-6,9-12,28H,7-8H2,1-4H3;3-6,9-11,28H,7-8H2,1-2H3,(H2,23,24);5-6,9-11,27H,4,7-8H2,1-3H3;3-6,9-10,25H,7-8H2,1-2H3/t23-;2*22-;20-/m1111/s1
InChIKeyLRZPSDMJQSTYSB-VKYXTJMNSA-N
MW1532.89 g/mol
LogP16.33
Rot. Bonds6

About (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one

(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (PubChem CID 159439546) has the molecular formula C87H81N13O8S3 and a molecular weight of 1532.89 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-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-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
PubChem CID159439546
Molecular FormulaC87H81N13O8S3
Molecular Weight1532.89 g/mol
Exact Mass1531.55
IUPAC Name(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
SMILESCCc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2s1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4sc(C(C)C)nc4c3)C1=N2.Cc1ccc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)sc5N=C34)ccc2n1
InChIInChI=1S/C23H23N3O2S.C22H20N4O2.C22H21N3O2S.C20H17N3O2S/c1-12(2)21-24-18-11-15(5-6-19(18)29-21)26-8-7-23(28)20(27)16-9-13(3)14(4)10-17(16)25-22(23)26;1-12-9-16-18(10-13(12)2)25-21-22(28,20(16)27)7-8-26(21)15-4-5-17-14(11-15)3-6-19(23)24-17;1-4-19-23-17-11-14(5-6-18(17)28-19)25-8-7-22(27)20(26)15-9-12(2)13(3)10-16(15)24-21(22)25;1-11-3-4-13-10-14(5-6-16(13)21-11)23-8-7-20(25)17(24)15-9-12(2)26-18(15)22-19(20)23/h5-6,9-12,28H,7-8H2,1-4H3;3-6,9-11,28H,7-8H2,1-2H3,(H2,23,24);5-6,9-11,27H,4,7-8H2,1-3H3;3-6,9-10,25H,7-8H2,1-2H3/t23-;2*22-;20-/m1111/s1
InChIKeyLRZPSDMJQSTYSB-VKYXTJMNSA-N
XLogP16.33
TPSA289.18 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.89
LogP ≤ 516.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-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-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (CID 159439546) is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-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-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-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-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one is CCc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2s1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4nc(N)ccc4c3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4sc(C(C)C)nc4c3)C1=N2.Cc1ccc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)sc5N=C34)ccc2n1.
What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
The InChIKey is LRZPSDMJQSTYSB-VKYXTJMNSA-N. The full InChI is InChI=1S/C23H23N3O2S.C22H20N4O2.C22H21N3O2S.C20H17N3O2S/c1-12(2)21-24-18-11-15(5-6-19(18)29-21)26-8-7-23(28)20(27)16-9-13(3)14(4)10-17(16)25-22(23)26;1-12-9-16-18(10-13(12)2)25-21-22(28,20(16)27)7-8-26(21)15-4-5-17-14(11-15)3-6-19(23)24-17;1-4-19-23-17-11-14(5-6-18(17)28-19)25-8-7-22(27)20(26)15-9-12(2)13(3)10-16(15)24-21(22)25;1-11-3-4-13-10-14(5-6-16(13)21-11)23-8-7-20(25)17(24)15-9-12(2)26-18(15)22-19(20)23/h5-6,9-12,28H,7-8H2,1-4H3;3-6,9-11,28H,7-8H2,1-2H3,(H2,23,24);5-6,9-11,27H,4,7-8H2,1-3H3;3-6,9-10,25H,7-8H2,1-2H3/t23-;2*22-;20-/m1111/s1.
What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-6-yl)-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-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 1532.89 g/mol, XLogP of 16.33, 6 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-(2-propan-2-yl-1,3-benzothiazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-aminoquinolin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(2-ethyl-1,3-benzothiazol-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-5-methyl-12-(2-methylquinolin-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 159439546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).