5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide

C31H38N6O4 — CID 91610507

About 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide

5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 91610507) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
• PubChem CID: 91610507
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
• SMILES: [H]/N=C/C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C31H38N6O4/c1-21-26(29(38)33-3)28(23-10-12-25(13-11-23)37(40)41)27(22(2)35-21)30(39)34-16-7-17-36-18-14-31(20-32,15-19-36)24-8-5-4-6-9-24/h4-6,8-13,20,26,28,32H,7,14-19H2,1-3H3,(H,33,38)(H,34,39)/b32-20+
• InChIKey: BSWZPIHTVXWYCZ-UZWMFBFFSA-N
• XLogP: 3.98
• TPSA: 140.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide?

The IUPAC name of 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide (CID 91610507) is 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide.

What is the SMILES notation for 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide?

The canonical SMILES for 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide is [H]/N=C/C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide?

The InChIKey is BSWZPIHTVXWYCZ-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-21-26(29(38)33-3)28(23-10-12-25(13-11-23)37(40)41)27(22(2)35-21)30(39)34-16-7-17-36-18-14-31(20-32,15-19-36)24-8-5-4-6-9-24/h4-6,8-13,20,26,28,32H,7,14-19H2,1-3H3,(H,33,38)(H,34,39)/b32-20+.

What are the key properties of 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide?

5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 558.68 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 91610507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).