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

C31H36N6O5 — CID 54524463

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

4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 54524463) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is 4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 54524463
• Molecular Formula: C31H36N6O5
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.27
• IUPAC Name: 4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: COc1cccc(C2CCN(CC/N=C(\NC#N)Nc3cccc(C4C(C(=O)O)=C(C)N=C(C)C4C(=O)O)c3)CC2)c1
• InChI: InChI=1S/C31H36N6O5/c1-19-26(29(38)39)28(27(30(40)41)20(2)35-19)23-7-4-8-24(16-23)36-31(34-18-32)33-12-15-37-13-10-21(11-14-37)22-6-5-9-25(17-22)42-3/h4-9,16-17,21,26,28H,10-15H2,1-3H3,(H,38,39)(H,40,41)(H2,33,34,36)
• InChIKey: YSDRFFMIWGEMAV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 159.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 54524463) is 4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is COc1cccc(C2CCN(CC/N=C(\NC#N)Nc3cccc(C4C(C(=O)O)=C(C)N=C(C)C4C(=O)O)c3)CC2)c1.

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

The InChIKey is YSDRFFMIWGEMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-19-26(29(38)39)28(27(30(40)41)20(2)35-19)23-7-4-8-24(16-23)36-31(34-18-32)33-12-15-37-13-10-21(11-14-37)22-6-5-9-25(17-22)42-3/h4-9,16-17,21,26,28H,10-15H2,1-3H3,(H,38,39)(H,40,41)(H2,33,34,36).

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

4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 572.67 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 54524463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).