3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

C37H45N3O6 — CID 57057847

About 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (PubChem CID 57057847) has the molecular formula C37H45N3O6 and a molecular weight of 627.78 g/mol. Its IUPAC name is 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• PubChem CID: 57057847
• Molecular Formula: C37H45N3O6
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.33
• IUPAC Name: 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• SMILES: CC1NC(C)C(CC(C)(C)N2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O
• InChI: InChI=1S/C37H45N3O6/c1-25-35(5,32(41)42)31(27-13-12-18-30(23-27)40(45)46)37(33(43)44,26(2)38-25)24-34(3,4)39-21-19-36(20-22-39,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-18,23,25-26,31,38H,19-22,24H2,1-5H3,(H,41,42)(H,43,44)
• InChIKey: RYVPCMDUKZNXDI-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 133.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The IUPAC name of 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (CID 57057847) is 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

What is the SMILES notation for 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The canonical SMILES for 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is CC1NC(C)C(CC(C)(C)N2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O.

What is the InChIKey of 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The InChIKey is RYVPCMDUKZNXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O6/c1-25-35(5,32(41)42)31(27-13-12-18-30(23-27)40(45)46)37(33(43)44,26(2)38-25)24-34(3,4)39-21-19-36(20-22-39,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-18,23,25-26,31,38H,19-22,24H2,1-5H3,(H,41,42)(H,43,44).

What are the key properties of 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 627.78 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57057847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).