(4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one

C21H19N3OS — CID 136833708

IUPAC(4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1ccc(-c2[nH]nc3c2[C@@H](c2cccs2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C21H19N3OS/c1-12-7-9-13(10-8-12)20-19-18(16-6-3-11-26-16)17-14(4-2-5-15(17)25)22-21(19)24-23-20/h3,6-11,18H,2,4-5H2,1H3,(H2,22,23,24)/t18-/m0/s1
InChIKeyAERJZEUWSONBGI-SFHVURJKSA-N
MW361.47 g/mol
LogP5.01
Rot. Bonds2

About (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one

(4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 136833708) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID136833708
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1ccc(-c2[nH]nc3c2[C@@H](c2cccs2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C21H19N3OS/c1-12-7-9-13(10-8-12)20-19-18(16-6-3-11-26-16)17-14(4-2-5-15(17)25)22-21(19)24-23-20/h3,6-11,18H,2,4-5H2,1H3,(H2,22,23,24)/t18-/m0/s1
InChIKeyAERJZEUWSONBGI-SFHVURJKSA-N
XLogP5.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-7,7-dimethyl-3-(4-methylphenyl)-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136833710
4-(4-methylphenyl)-3-phenyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135833495
(4R)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135950593
(4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548388
(5S)-2-methylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135813242
(5R)-2-methylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135813241
(5S)-2-butylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593250
2-butan-2-ylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405509
(9S)-6,8-dimethoxy-9-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881418
2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2893532
ethyl (4R)-3-methyl-5-oxo-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
CID 7118487
(4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135914183

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one (CID 136833708) is (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one is Cc1ccc(-c2[nH]nc3c2[C@@H](c2cccs2)C2=C(CCCC2=O)N3)cc1.
What is the InChIKey of (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is AERJZEUWSONBGI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-12-7-9-13(10-8-12)20-19-18(16-6-3-11-26-16)17-14(4-2-5-15(17)25)22-21(19)24-23-20/h3,6-11,18H,2,4-5H2,1H3,(H2,22,23,24)/t18-/m0/s1.
What are the key properties of (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one?
(4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 361.47 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 136833708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).