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

C32H39Cl2N3O4 — CID 66721088

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride (PubChem CID 66721088) has the molecular formula C32H39Cl2N3O4 and a molecular weight of 600.59 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride
• PubChem CID: 66721088
• Molecular Formula: C32H39Cl2N3O4
• Molecular Weight: 600.59 g/mol
• Exact Mass: 599.23
• IUPAC Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride
• SMILES: Cc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.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)17-8-4-5-9-18-32)34-29(25)23-13-15-26(33)28(21-23)40-20-10-19-36(2)3;/h6-7,11-16,21H,4-5,8-10,17-20H2,1-3H3,(H,35,37)(H,38,39);1H
• InChIKey: BZCIABJTCGMREE-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	7.04
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-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride (CID 66721088) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride.

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

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride is Cc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.Cl.

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

The InChIKey is BZCIABJTCGMREE-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)17-8-4-5-9-18-32)34-29(25)23-13-15-26(33)28(21-23)40-20-10-19-36(2)3;/h6-7,11-16,21H,4-5,8-10,17-20H2,1-3H3,(H,35,37)(H,38,39);1H.

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride has a molecular weight of 600.59 g/mol, XLogP of 7.04, 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-methylphenyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 66721088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).