4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile

C31H30ClN3O — CID 24955522

IUPAC4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(C#N)cc4)cc3c2OCCC2CCCCN2)c1
InChIInChI=1S/C31H30ClN3O/c1-20-13-21(2)15-24(14-20)28-19-35-30-17-29(32)26(23-8-6-22(18-33)7-9-23)16-27(30)31(28)36-12-10-25-5-3-4-11-34-25/h6-9,13-17,19,25,34H,3-5,10-12H2,1-2H3
InChIKeyYYQXKLKNQMAPKD-UHFFFAOYSA-N
MW496.05 g/mol
LogP7.62
Rot. Bonds6

About 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile

4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile (PubChem CID 24955522) has the molecular formula C31H30ClN3O and a molecular weight of 496.05 g/mol. Its IUPAC name is 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile
PubChem CID24955522
Molecular FormulaC31H30ClN3O
Molecular Weight496.05 g/mol
Exact Mass495.21
IUPAC Name4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(C#N)cc4)cc3c2OCCC2CCCCN2)c1
InChIInChI=1S/C31H30ClN3O/c1-20-13-21(2)15-24(14-20)28-19-35-30-17-29(32)26(23-8-6-22(18-33)7-9-23)16-27(30)31(28)36-12-10-25-5-3-4-11-34-25/h6-9,13-17,19,25,34H,3-5,10-12H2,1-2H3
InChIKeyYYQXKLKNQMAPKD-UHFFFAOYSA-N
XLogP7.62
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile?
The IUPAC name of 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile (CID 24955522) is 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(C#N)cc4)cc3c2OCCC2CCCCN2)c1.
What is the InChIKey of 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile?
The InChIKey is YYQXKLKNQMAPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O/c1-20-13-21(2)15-24(14-20)28-19-35-30-17-29(32)26(23-8-6-22(18-33)7-9-23)16-27(30)31(28)36-12-10-25-5-3-4-11-34-25/h6-9,13-17,19,25,34H,3-5,10-12H2,1-2H3.
What are the key properties of 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile?
4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile has a molecular weight of 496.05 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile is sourced from PubChem (CID 24955522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).