4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C32H39N3O6 — CID 22911542

About 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 22911542) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 22911542
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: COc1cccc(C2CCN(CCCCC(=O)Nc3cccc(C4C(C(=O)O)=C(C)NC(C)=C4C(=O)O)c3)CC2)c1
• InChI: InChI=1S/C32H39N3O6/c1-20-28(31(37)38)30(29(32(39)40)21(2)33-20)24-9-6-10-25(18-24)34-27(36)12-4-5-15-35-16-13-22(14-17-35)23-8-7-11-26(19-23)41-3/h6-11,18-19,22,30,33H,4-5,12-17H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)
• InChIKey: LSTFAIADLINDCE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
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 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 22911542) is 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is COc1cccc(C2CCN(CCCCC(=O)Nc3cccc(C4C(C(=O)O)=C(C)NC(C)=C4C(=O)O)c3)CC2)c1.

What is the InChIKey of 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is LSTFAIADLINDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-20-28(31(37)38)30(29(32(39)40)21(2)33-20)24-9-6-10-25(18-24)34-27(36)12-4-5-15-35-16-13-22(14-17-35)23-8-7-11-26(19-23)41-3/h6-11,18-19,22,30,33H,4-5,12-17H2,1-3H3,(H,34,36)(H,37,38)(H,39,40).

What are the key properties of 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-(3-methoxyphenyl)piperidin-1-yl]pentanoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 22911542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).