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

C33H40N6O4 — CID 91931859

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

dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91931859) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 91931859
• Molecular Formula: C33H40N6O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.31
• IUPAC Name: dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(N/C(=N/CCCN2CCC(c3ccccc3)CC2)NC#N)c1
• InChI: InChI=1S/C33H40N6O4/c1-22-28(31(40)42-3)30(29(23(2)37-22)32(41)43-4)26-12-8-13-27(20-26)38-33(36-21-34)35-16-9-17-39-18-14-25(15-19-39)24-10-6-5-7-11-24/h5-8,10-13,20,25,28,30H,9,14-19H2,1-4H3,(H2,35,36,38)
• InChIKey: REINODKIUQRDAW-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 128.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 91931859) is dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(N/C(=N/CCCN2CCC(c3ccccc3)CC2)NC#N)c1.

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

The InChIKey is REINODKIUQRDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-22-28(31(40)42-3)30(29(23(2)37-22)32(41)43-4)26-12-8-13-27(20-26)38-33(36-21-34)35-16-9-17-39-18-14-25(15-19-39)24-10-6-5-7-11-24/h5-8,10-13,20,25,28,30H,9,14-19H2,1-4H3,(H2,35,36,38).

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

dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 584.72 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91931859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).