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

C31H37ClN4O4 — CID 67426735

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 67426735) has the molecular formula C31H37ClN4O4 and a molecular weight of 565.11 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 67426735
• Molecular Formula: C31H37ClN4O4
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.25
• IUPAC Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: Cc1cnc(-c2ccc(C(=O)NC3(C(=O)O)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)c(C)c1
• InChI: InChI=1S/C31H37ClN4O4/c1-20-17-21(2)27(33-19-20)23-10-12-25(29(37)35-31(30(38)39)13-6-5-7-14-31)34-28(23)22-9-11-24(32)26(18-22)40-16-8-15-36(3)4/h9-12,17-19H,5-8,13-16H2,1-4H3,(H,35,37)(H,38,39)
• InChIKey: GKQJJMYRYFISOD-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	5.93
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-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 67426735) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1cnc(-c2ccc(C(=O)NC3(C(=O)O)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)c(C)c1.

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

The InChIKey is GKQJJMYRYFISOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O4/c1-20-17-21(2)27(33-19-20)23-10-12-25(29(37)35-31(30(38)39)13-6-5-7-14-31)34-28(23)22-9-11-24(32)26(18-22)40-16-8-15-36(3)4/h9-12,17-19H,5-8,13-16H2,1-4H3,(H,35,37)(H,38,39).

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 565.11 g/mol, XLogP of 5.93, 10 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-(3,5-dimethyl-2-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67426735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).