methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate

C31H38N4O5 — CID 91203990

About methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate

methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 91203990) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
• PubChem CID: 91203990
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(N(C=O)CCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H38N4O5/c1-22-28(31(37)40-3)29(26-11-13-27(14-12-26)35(38)39)30(23(2)32-22)34(21-36)18-8-7-17-33-19-15-25(16-20-33)24-9-5-4-6-10-24/h4-6,9-14,21,25,28-29H,7-8,15-20H2,1-3H3
• InChIKey: OCXINVCBOLBALB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 105.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate (CID 91203990) is methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(C)=NC(C)=C(N(C=O)CCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?

The InChIKey is OCXINVCBOLBALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-22-28(31(37)40-3)29(26-11-13-27(14-12-26)35(38)39)30(23(2)32-22)34(21-36)18-8-7-17-33-19-15-25(16-20-33)24-9-5-4-6-10-24/h4-6,9-14,21,25,28-29H,7-8,15-20H2,1-3H3.

What are the key properties of methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?

methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 91203990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).