(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile

C19H18Cl2N2O — CID 7066001

IUPAC(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(Cl)cc2Cl)C1C#N
InChIInChI=1S/C19H18Cl2N2O/c1-10-13(9-22)17(12-5-4-11(20)6-14(12)21)18-15(23-10)7-19(2,3)8-16(18)24/h4-6,13,17H,7-8H2,1-3H3/t13?,17-/m1/s1
InChIKeyDHXOMTWVJFARHF-LRHAYUFXSA-N
MW361.27 g/mol
LogP5.33
Rot. Bonds1

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

(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 7066001) has the molecular formula C19H18Cl2N2O and a molecular weight of 361.27 g/mol. Its IUPAC name is (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID7066001
Molecular FormulaC19H18Cl2N2O
Molecular Weight361.27 g/mol
Exact Mass360.08
IUPAC Name(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(Cl)cc2Cl)C1C#N
InChIInChI=1S/C19H18Cl2N2O/c1-10-13(9-22)17(12-5-4-11(20)6-14(12)21)18-15(23-10)7-19(2,3)8-16(18)24/h4-6,13,17H,7-8H2,1-3H3/t13?,17-/m1/s1
InChIKeyDHXOMTWVJFARHF-LRHAYUFXSA-N
XLogP5.33
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.27
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086396
(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6927291
(10R,10aS)-10-(2,4-dichlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 31113969
methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate
CID 7201471
4-(2,4-dichlorophenyl)-2,6-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydropyridine-3-carbonitrile
CID 91233407
methyl 2-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-3,5-dimethoxybenzoate
CID 7201466
(4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960684
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6982439
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 7066001) is (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(Cl)cc2Cl)C1C#N.
What is the InChIKey of (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DHXOMTWVJFARHF-LRHAYUFXSA-N. The full InChI is InChI=1S/C19H18Cl2N2O/c1-10-13(9-22)17(12-5-4-11(20)6-14(12)21)18-15(23-10)7-19(2,3)8-16(18)24/h4-6,13,17H,7-8H2,1-3H3/t13?,17-/m1/s1.
What are the key properties of (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 361.27 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 7066001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).