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

C30H35ClN4O4 — CID 66720919

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 66720919) has the molecular formula C30H35ClN4O4 and a molecular weight of 551.09 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 66720919
• Molecular Formula: C30H35ClN4O4
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.23
• IUPAC Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccncc1-c1ccc(C(=O)NC2(C(=O)O)CCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1
• InChI: InChI=1S/C30H35ClN4O4/c1-20-12-15-32-19-23(20)22-9-11-25(28(36)34-30(29(37)38)13-5-4-6-14-30)33-27(22)21-8-10-24(31)26(18-21)39-17-7-16-35(2)3/h8-12,15,18-19H,4-7,13-14,16-17H2,1-3H3,(H,34,36)(H,37,38)
• InChIKey: PJXHRUKAOZNKLN-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	5.62
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-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 66720919) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(4-methyl-3-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-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1ccncc1-c1ccc(C(=O)NC2(C(=O)O)CCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.

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

The InChIKey is PJXHRUKAOZNKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O4/c1-20-12-15-32-19-23(20)22-9-11-25(28(36)34-30(29(37)38)13-5-4-6-14-30)33-27(22)21-8-10-24(31)26(18-21)39-17-7-16-35(2)3/h8-12,15,18-19H,4-7,13-14,16-17H2,1-3H3,(H,34,36)(H,37,38).

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 551.09 g/mol, XLogP of 5.62, 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-(4-methyl-3-pyridinyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66720919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).