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

C29H39N7O4 — CID 19597365

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

4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 19597365) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 19597365
• Molecular Formula: C29H39N7O4
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.31
• IUPAC Name: 4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(N/C(=N/CCCN3CCN(C4CCCC4)CC3)NC#N)c2)C(C(=O)O)=C(C)N1
• InChI: InChI=1S/C29H39N7O4/c1-19-24(27(37)38)26(25(28(39)40)20(2)33-19)21-7-5-8-22(17-21)34-29(32-18-30)31-11-6-12-35-13-15-36(16-14-35)23-9-3-4-10-23/h5,7-8,17,23,26,33H,3-4,6,9-16H2,1-2H3,(H,37,38)(H,39,40)(H2,31,32,34)
• InChIKey: CWLWKPCOPAYKSK-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 153.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 19597365) is 4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(N/C(=N/CCCN3CCN(C4CCCC4)CC3)NC#N)c2)C(C(=O)O)=C(C)N1.

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

The InChIKey is CWLWKPCOPAYKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-19-24(27(37)38)26(25(28(39)40)20(2)33-19)21-7-5-8-22(17-21)34-29(32-18-30)31-11-6-12-35-13-15-36(16-14-35)23-9-3-4-10-23/h5,7-8,17,23,26,33H,3-4,6,9-16H2,1-2H3,(H,37,38)(H,39,40)(H2,31,32,34).

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

4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 549.68 g/mol, XLogP of 2.88, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 19597365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).