4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid

C31H36N6O4 — CID 54196719

About 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid

4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 54196719) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 54196719
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=NC(C)=C(C(=O)O)C(c2cccc(N/C(=N/CCCN3CCC(c4ccccc4)CC3)NC#N)c2)C1C(=O)O
• InChI: InChI=1S/C31H36N6O4/c1-20-26(29(38)39)28(27(30(40)41)21(2)35-20)24-10-6-11-25(18-24)36-31(34-19-32)33-14-7-15-37-16-12-23(13-17-37)22-8-4-3-5-9-22/h3-6,8-11,18,23,26,28H,7,12-17H2,1-2H3,(H,38,39)(H,40,41)(H2,33,34,36)
• InChIKey: PMIGXYMGUYEOPS-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 150.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 54196719) is 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc(N/C(=N/CCCN3CCC(c4ccccc4)CC3)NC#N)c2)C1C(=O)O.

What is the InChIKey of 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is PMIGXYMGUYEOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-20-26(29(38)39)28(27(30(40)41)21(2)35-20)24-10-6-11-25(18-24)36-31(34-19-32)33-14-7-15-37-16-12-23(13-17-37)22-8-4-3-5-9-22/h3-6,8-11,18,23,26,28H,7,12-17H2,1-2H3,(H,38,39)(H,40,41)(H2,33,34,36).

What are the key properties of 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?

4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 556.67 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 54196719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).