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

C34H43Cl2N3O5 — CID 66720793

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 66720793) has the molecular formula C34H43Cl2N3O5 and a molecular weight of 644.64 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 66720793
• Molecular Formula: C34H43Cl2N3O5
• Molecular Weight: 644.64 g/mol
• Exact Mass: 643.26
• IUPAC Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: Cc1ccc(OC(C)C)cc1-c1ccc(C(=O)NC2(C(=O)O)CCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.Cl
• InChI: InChI=1S/C34H42ClN3O5.ClH/c1-22(2)43-25-12-10-23(3)27(21-25)26-13-15-29(32(39)37-34(33(40)41)16-7-6-8-17-34)36-31(26)24-11-14-28(35)30(20-24)42-19-9-18-38(4)5;/h10-15,20-22H,6-9,16-19H2,1-5H3,(H,37,39)(H,40,41);1H
• InChIKey: WHLIBFZUCVGHAE-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.64
LogP ≤ 5	7.43
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-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 66720793) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-yloxyphenyl)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-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is Cc1ccc(OC(C)C)cc1-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-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is WHLIBFZUCVGHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O5.ClH/c1-22(2)43-25-12-10-23(3)27(21-25)26-13-15-29(32(39)37-34(33(40)41)16-7-6-8-17-34)36-31(26)24-11-14-28(35)30(20-24)42-19-9-18-38(4)5;/h10-15,20-22H,6-9,16-19H2,1-5H3,(H,37,39)(H,40,41);1H.

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 644.64 g/mol, XLogP of 7.43, 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-methyl-5-propan-2-yloxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 66720793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).