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

C20H23N3O — CID 137348563

IUPAC(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCC[C@]1(c2ccccc2)c2cn[nH]c2N=C2CC(C)(C)CC(=O)[C@H]21
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/h5-9,12,17H,4,10-11H2,1-3H3,(H,21,23)/t17-,20-/m0/s1
InChIKeyGLRYEFNRKJNSFB-PXNSSMCTSA-N
MW321.42 g/mol
LogP4.20
Rot. Bonds2

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

(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 137348563) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID137348563
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCC[C@]1(c2ccccc2)c2cn[nH]c2N=C2CC(C)(C)CC(=O)[C@H]21
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/h5-9,12,17H,4,10-11H2,1-3H3,(H,21,23)/t17-,20-/m0/s1
InChIKeyGLRYEFNRKJNSFB-PXNSSMCTSA-N
XLogP4.20
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123669458
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136980453
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123791640
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
(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 6984294
3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123854945
3-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpyrrolidine-2,5-dione
CID 60977307
4,4-dimethyl-2-phenylcyclopentan-1-one
CID 11106110
cis-(2S,3R)-3-cyclohexyl-2-ethyl-2-phenylcyclobutan-1-one
CID 135023929
3-ethyl-5-methyl-5-phenylpyrrolidine-2,4-dione
CID 19438036
(1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one
CID 13026622
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 91897951

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 137348563) is (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one is CC[C@]1(c2ccccc2)c2cn[nH]c2N=C2CC(C)(C)CC(=O)[C@H]21.
What is the InChIKey of (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is GLRYEFNRKJNSFB-PXNSSMCTSA-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/h5-9,12,17H,4,10-11H2,1-3H3,(H,21,23)/t17-,20-/m0/s1.
What are the key properties of (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one?
(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 321.42 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 137348563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).