5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid

C39H46N4O5 — CID 54455832

About 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid

5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid (PubChem CID 54455832) has the molecular formula C39H46N4O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid
• PubChem CID: 54455832
• Molecular Formula: C39H46N4O5
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.35
• IUPAC Name: 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid
• SMILES: CCCC1=NC(CCC)C(C(=O)O)C(c2ccc([N+](=O)[O-])cc2)=C1N(C=O)CCCN1CCC(c2ccccc2)(c2ccccc2)CC1
• InChI: InChI=1S/C39H46N4O5/c1-3-12-33-36(38(45)46)35(29-18-20-32(21-19-29)43(47)48)37(34(40-33)13-4-2)42(28-44)25-11-24-41-26-22-39(23-27-41,30-14-7-5-8-15-30)31-16-9-6-10-17-31/h5-10,14-21,28,33,36H,3-4,11-13,22-27H2,1-2H3,(H,45,46)
• InChIKey: WYCXBSDGAAEOPR-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 116.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
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 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid (CID 54455832) is 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid is CCCC1=NC(CCC)C(C(=O)O)C(c2ccc([N+](=O)[O-])cc2)=C1N(C=O)CCCN1CCC(c2ccccc2)(c2ccccc2)CC1.

What is the InChIKey of 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid?

The InChIKey is WYCXBSDGAAEOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O5/c1-3-12-33-36(38(45)46)35(29-18-20-32(21-19-29)43(47)48)37(34(40-33)13-4-2)42(28-44)25-11-24-41-26-22-39(23-27-41,30-14-7-5-8-15-30)31-16-9-6-10-17-31/h5-10,14-21,28,33,36H,3-4,11-13,22-27H2,1-2H3,(H,45,46).

What are the key properties of 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid?

5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid has a molecular weight of 650.82 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-4-(4-nitrophenyl)-2,6-dipropyl-2,3-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54455832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).