2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C32H29Cl2N3O2 — CID 4616006

IUPAC2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3cc(COc4ccc(Cl)cc4)c(C)cc3C)C3=C2CCCC3=O)cc1Cl
InChIInChI=1S/C32H29Cl2N3O2/c1-18-7-10-23(15-27(18)34)37-28-5-4-6-29(38)31(28)30(26(16-35)32(37)36)25-14-21(19(2)13-20(25)3)17-39-24-11-8-22(33)9-12-24/h7-15,30H,4-6,17,36H2,1-3H3
InChIKeyYTUJQNOAWGFRCR-UHFFFAOYSA-N
MW558.51 g/mol
LogP7.80
Rot. Bonds5

About 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4616006) has the molecular formula C32H29Cl2N3O2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4616006
Molecular FormulaC32H29Cl2N3O2
Molecular Weight558.51 g/mol
Exact Mass557.16
IUPAC Name2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3cc(COc4ccc(Cl)cc4)c(C)cc3C)C3=C2CCCC3=O)cc1Cl
InChIInChI=1S/C32H29Cl2N3O2/c1-18-7-10-23(15-27(18)34)37-28-5-4-6-29(38)31(28)30(26(16-35)32(37)36)25-14-21(19(2)13-20(25)3)17-39-24-11-8-22(33)9-12-24/h7-15,30H,4-6,17,36H2,1-3H3
InChIKeyYTUJQNOAWGFRCR-UHFFFAOYSA-N
XLogP7.80
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5139516
2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4165412
2-amino-1-(3-chloro-2-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3271373
2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3679143
2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4609738
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5059652
2-amino-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3618352
2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3492307
2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3612239
2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3586007
2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4585898
2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3536300

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4616006) is 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(N2C(N)=C(C#N)C(c3cc(COc4ccc(Cl)cc4)c(C)cc3C)C3=C2CCCC3=O)cc1Cl.
What is the InChIKey of 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is YTUJQNOAWGFRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O2/c1-18-7-10-23(15-27(18)34)37-28-5-4-6-29(38)31(28)30(26(16-35)32(37)36)25-14-21(19(2)13-20(25)3)17-39-24-11-8-22(33)9-12-24/h7-15,30H,4-6,17,36H2,1-3H3.
What are the key properties of 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 558.51 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4616006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).