1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

C32H38Cl3N3O4 — CID 66720837

About 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 66720837) has the molecular formula C32H38Cl3N3O4 and a molecular weight of 635.03 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 66720837
• Molecular Formula: C32H38Cl3N3O4
• Molecular Weight: 635.03 g/mol
• Exact Mass: 633.19
• IUPAC Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: Cc1cc(Cl)c(-c2ccc(C(=O)NC3(C(=O)O)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)cc1C.Cl
• InChI: InChI=1S/C32H37Cl2N3O4.ClH/c1-20-17-24(26(34)18-21(20)2)23-10-12-27(30(38)36-32(31(39)40)13-6-5-7-14-32)35-29(23)22-9-11-25(33)28(19-22)41-16-8-15-37(3)4;/h9-12,17-19H,5-8,13-16H2,1-4H3,(H,36,38)(H,39,40);1H
• InChIKey: PPPUSOZRPQGKAT-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.03
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 66720837) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

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

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is Cc1cc(Cl)c(-c2ccc(C(=O)NC3(C(=O)O)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)cc1C.Cl.

What is the InChIKey of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is PPPUSOZRPQGKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4.ClH/c1-20-17-24(26(34)18-21(20)2)23-10-12-27(30(38)36-32(31(39)40)13-6-5-7-14-32)35-29(23)22-9-11-25(33)28(19-22)41-16-8-15-37(3)4;/h9-12,17-19H,5-8,13-16H2,1-4H3,(H,36,38)(H,39,40);1H.

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 635.03 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-4,5-dimethylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 66720837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).