4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide

C31H32ClN3O2 — CID 24951597

IUPAC4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(C(N)=O)cc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C31H32ClN3O2/c1-19-13-20(2)15-23(14-19)27-18-35-29-17-28(32)25(21-6-8-22(9-7-21)31(33)36)16-26(29)30(27)37-12-10-24-5-3-4-11-34-24/h6-9,13-18,24,34H,3-5,10-12H2,1-2H3,(H2,33,36)/t24-/m1/s1
InChIKeyYCXJWROMAAKJOE-XMMPIXPASA-N
MW514.07 g/mol
LogP6.85
Rot. Bonds7

About 4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide

4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide (PubChem CID 24951597) has the molecular formula C31H32ClN3O2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide.

Molecular Properties

Compound Name4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide
PubChem CID24951597
Molecular FormulaC31H32ClN3O2
Molecular Weight514.07 g/mol
Exact Mass513.22
IUPAC Name4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(C(N)=O)cc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C31H32ClN3O2/c1-19-13-20(2)15-23(14-19)27-18-35-29-17-28(32)25(21-6-8-22(9-7-21)31(33)36)16-26(29)30(27)37-12-10-24-5-3-4-11-34-24/h6-9,13-18,24,34H,3-5,10-12H2,1-2H3,(H2,33,36)/t24-/m1/s1
InChIKeyYCXJWROMAAKJOE-XMMPIXPASA-N
XLogP6.85
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 56.85
H-Bond Donors ≤ 52
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-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide?
The IUPAC name of 4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide (CID 24951597) is 4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide.
What is the SMILES notation for 4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide?
The canonical SMILES for 4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(C(N)=O)cc4)cc3c2OCC[C@H]2CCCCN2)c1.
What is the InChIKey of 4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide?
The InChIKey is YCXJWROMAAKJOE-XMMPIXPASA-N. The full InChI is InChI=1S/C31H32ClN3O2/c1-19-13-20(2)15-23(14-19)27-18-35-29-17-28(32)25(21-6-8-22(9-7-21)31(33)36)16-26(29)30(27)37-12-10-24-5-3-4-11-34-24/h6-9,13-18,24,34H,3-5,10-12H2,1-2H3,(H2,33,36)/t24-/m1/s1.
What are the key properties of 4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide?
4-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide has a molecular weight of 514.07 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 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-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide is sourced from PubChem (CID 24951597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).