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

C32H40N6O4 — CID 20642222

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

2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 20642222) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
• PubChem CID: 20642222
• Molecular Formula: C32H40N6O4
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.31
• IUPAC Name: 2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
• SMILES: [H]/N=C/C1(c2ccccc2)CCN(CCCNC(=O)C2=C(CC)NC(CC)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C32H40N6O4/c1-3-25-28(30(34)39)27(22-11-13-24(14-12-22)38(41)42)29(26(4-2)36-25)31(40)35-17-8-18-37-19-15-32(21-33,16-20-37)23-9-6-5-7-10-23/h5-7,9-14,21,27,33,36H,3-4,8,15-20H2,1-2H3,(H2,34,39)(H,35,40)/b33-21+
• InChIKey: TZYGCUFKXXLEQL-QNKGDIEWSA-N
• XLogP: 4.28
• TPSA: 154.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
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 2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?

The IUPAC name of 2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (CID 20642222) is 2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.

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

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

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

The InChIKey is TZYGCUFKXXLEQL-QNKGDIEWSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-3-25-28(30(34)39)27(22-11-13-24(14-12-22)38(41)42)29(26(4-2)36-25)31(40)35-17-8-18-37-19-15-32(21-33,16-20-37)23-9-6-5-7-10-23/h5-7,9-14,21,27,33,36H,3-4,8,15-20H2,1-2H3,(H2,34,39)(H,35,40)/b33-21+.

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

2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 572.71 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 20642222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).