(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C20H23N3O — CID 136980453

IUPAC(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21
InChIInChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
InChIKeyNCKLQXXBRWCYMA-FQEVSTJZSA-N
MW321.42 g/mol
LogP4.17
Rot. Bonds2

About (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 136980453) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID136980453
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21
InChIInChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
InChIKeyNCKLQXXBRWCYMA-FQEVSTJZSA-N
XLogP4.17
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one with MolForge

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Related Compounds

3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile
CID 136980432
4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 157118494
(4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 158150911
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indol-5-one
CID 162259454
3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
CID 167078484
(9S)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclopentane]-8-one
CID 153253277
(9R)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclohexane]-8-one
CID 148904685
9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 147193418
(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 137348563
3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 164978400
2-chloro-9-ethyl-6,6-dimethyl-9-phenyl-4,5,7,9a-tetrahydro-3aH-[1,3]thiazolo[4,5-b]quinolin-8-one
CID 167004367
(4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
CID 176568793

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 136980453) is (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21.
What is the InChIKey of (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is NCKLQXXBRWCYMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1.
What are the key properties of (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 321.42 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 136980453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).