N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide

C39H47N5O4 — CID 90747966

About N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide

N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide (PubChem CID 90747966) has the molecular formula C39H47N5O4 and a molecular weight of 649.84 g/mol. Its IUPAC name is N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide.

Molecular Properties

• Compound Name: N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide
• PubChem CID: 90747966
• Molecular Formula: C39H47N5O4
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.36
• IUPAC Name: N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide
• SMILES: CCC1=NC(CC)=C(N(C=O)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1N(C=O)CC
• InChI: InChI=1S/C39H47N5O4/c1-4-34-37(42(6-3)28-45)36(30-18-20-33(21-19-30)44(47)48)38(35(5-2)40-34)43(29-46)25-13-24-41-26-22-39(23-27-41,31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-21,28-29,36-37H,4-6,13,22-27H2,1-3H3
• InChIKey: VBMLLKARPUZOSQ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 99.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide?

The IUPAC name of N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide (CID 90747966) is N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide.

What is the SMILES notation for N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide?

The canonical SMILES for N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide is CCC1=NC(CC)=C(N(C=O)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1N(C=O)CC.

What is the InChIKey of N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide?

The InChIKey is VBMLLKARPUZOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O4/c1-4-34-37(42(6-3)28-45)36(30-18-20-33(21-19-30)44(47)48)38(35(5-2)40-34)43(29-46)25-13-24-41-26-22-39(23-27-41,31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-21,28-29,36-37H,4-6,13,22-27H2,1-3H3.

What are the key properties of N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide?

N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide has a molecular weight of 649.84 g/mol, XLogP of 6.94, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide is sourced from PubChem (CID 90747966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).