(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile

C21H24N2O — CID 6927291

IUPAC(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C#N)cc1
InChIInChI=1S/C21H24N2O/c1-5-14-6-8-15(9-7-14)19-16(12-22)13(2)23-17-10-21(3,4)11-18(24)20(17)19/h6-9,16,19H,5,10-11H2,1-4H3/t16?,19-/m1/s1
InChIKeyXRBVWMXKESPICX-LRTDYKAYSA-N
MW320.44 g/mol
LogP4.59
Rot. Bonds2

About (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile

(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 6927291) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID6927291
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C#N)cc1
InChIInChI=1S/C21H24N2O/c1-5-14-6-8-15(9-7-14)19-16(12-22)13(2)23-17-10-21(3,4)11-18(24)20(17)19/h6-9,16,19H,5,10-11H2,1-4H3/t16?,19-/m1/s1
InChIKeyXRBVWMXKESPICX-LRTDYKAYSA-N
XLogP4.59
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6933118
(4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6961631
(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 7066001
(4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 7109590
methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate
CID 7201471
(4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960164
methyl 2-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-3,5-dimethoxybenzoate
CID 7201466
propyl (4R)-4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089307
ethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966842
ethyl (4R)-2,7,7-trimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960393
(4R)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721567

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 6927291) is (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C#N)cc1.
What is the InChIKey of (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XRBVWMXKESPICX-LRTDYKAYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-5-14-6-8-15(9-7-14)19-16(12-22)13(2)23-17-10-21(3,4)11-18(24)20(17)19/h6-9,16,19H,5,10-11H2,1-4H3/t16?,19-/m1/s1.
What are the key properties of (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 320.44 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 6927291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).