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

C31H27Cl2N3O2 — CID 5059652

IUPAC2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(COc2ccc(Cl)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C31H27Cl2N3O2/c1-18-14-20(17-38-24-12-8-22(33)9-13-24)19(2)25(15-18)29-26(16-34)31(35)36(23-10-6-21(32)7-11-23)27-4-3-5-28(37)30(27)29/h6-15,29H,3-5,17,35H2,1-2H3
InChIKeyPDMKNVSDYXZGPD-UHFFFAOYSA-N
MW544.48 g/mol
LogP7.49
Rot. Bonds5

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

2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5059652) has the molecular formula C31H27Cl2N3O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID5059652
Molecular FormulaC31H27Cl2N3O2
Molecular Weight544.48 g/mol
Exact Mass543.15
IUPAC Name2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(COc2ccc(Cl)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C31H27Cl2N3O2/c1-18-14-20(17-38-24-12-8-22(33)9-13-24)19(2)25(15-18)29-26(16-34)31(35)36(23-10-6-21(32)7-11-23)27-4-3-5-28(37)30(27)29/h6-15,29H,3-5,17,35H2,1-2H3
InChIKeyPDMKNVSDYXZGPD-UHFFFAOYSA-N
XLogP7.49
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3633650
2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3502687
2-amino-1-(5-chloro-2-methylphenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4246107
2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4589424
2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4129942
2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4644622
2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4523067
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
2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5158904
2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4230679
2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3386805
2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3493844

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5059652) is 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(COc2ccc(Cl)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c1.
What is the InChIKey of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PDMKNVSDYXZGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O2/c1-18-14-20(17-38-24-12-8-22(33)9-13-24)19(2)25(15-18)29-26(16-34)31(35)36(23-10-6-21(32)7-11-23)27-4-3-5-28(37)30(27)29/h6-15,29H,3-5,17,35H2,1-2H3.
What are the key properties of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 544.48 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5059652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).