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

C32H39Cl2N3O5 — CID 66721052

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 66721052) has the molecular formula C32H39Cl2N3O5 and a molecular weight of 616.59 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 66721052
• Molecular Formula: C32H39Cl2N3O5
• Molecular Weight: 616.59 g/mol
• Exact Mass: 615.23
• IUPAC Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: COCc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.Cl
• InChI: InChI=1S/C32H38ClN3O5.ClH/c1-36(2)18-9-19-41-28-20-22(12-14-26(28)33)29-25(24-11-6-5-10-23(24)21-40-3)13-15-27(34-29)30(37)35-32(31(38)39)16-7-4-8-17-32;/h5-6,10-15,20H,4,7-9,16-19,21H2,1-3H3,(H,35,37)(H,38,39);1H
• InChIKey: UIFMBARVNXYGIC-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
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 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 66721052) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is COCc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCCCC2)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-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is UIFMBARVNXYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O5.ClH/c1-36(2)18-9-19-41-28-20-22(12-14-26(28)33)29-25(24-11-6-5-10-23(24)21-40-3)13-15-27(34-29)30(37)35-32(31(38)39)16-7-4-8-17-32;/h5-6,10-15,20H,4,7-9,16-19,21H2,1-3H3,(H,35,37)(H,38,39);1H.

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 616.59 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(methoxymethyl)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 66721052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).