methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

C32H39Cl2N3O4 — CID 66841211

About methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride

methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 66841211) has the molecular formula C32H39Cl2N3O4 and a molecular weight of 600.59 g/mol. Its IUPAC name is methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
• PubChem CID: 66841211
• Molecular Formula: C32H39Cl2N3O4
• Molecular Weight: 600.59 g/mol
• Exact Mass: 599.23
• IUPAC Name: methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
• SMILES: COC(=O)C1(NC(=O)c2ccc(-c3ccccc3C)c(-c3ccc(Cl)c(OCCCN(C)C)c3)n2)CCCCC1.Cl
• InChI: InChI=1S/C32H38ClN3O4.ClH/c1-22-11-6-7-12-24(22)25-14-16-27(30(37)35-32(31(38)39-4)17-8-5-9-18-32)34-29(25)23-13-15-26(33)28(21-23)40-20-10-19-36(2)3;/h6-7,11-16,21H,5,8-10,17-20H2,1-4H3,(H,35,37);1H
• InChIKey: DKDATYFNEBKTSL-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?

The IUPAC name of methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride (CID 66841211) is methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride.

What is the SMILES notation for methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?

The canonical SMILES for methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1(NC(=O)c2ccc(-c3ccccc3C)c(-c3ccc(Cl)c(OCCCN(C)C)c3)n2)CCCCC1.Cl.

What is the InChIKey of methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?

The InChIKey is DKDATYFNEBKTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O4.ClH/c1-22-11-6-7-12-24(22)25-14-16-27(30(37)35-32(31(38)39-4)17-8-5-9-18-32)34-29(25)23-13-15-26(33)28(21-23)40-20-10-19-36(2)3;/h6-7,11-16,21H,5,8-10,17-20H2,1-4H3,(H,35,37);1H.

What are the key properties of methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride?

methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 600.59 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 66841211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).