2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

C34H39ClN4O6 — CID 57319632

About 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (PubChem CID 57319632) has the molecular formula C34H39ClN4O6 and a molecular weight of 635.16 g/mol. Its IUPAC name is 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• PubChem CID: 57319632
• Molecular Formula: C34H39ClN4O6
• Molecular Weight: 635.16 g/mol
• Exact Mass: 634.26
• IUPAC Name: 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• SMILES: CC1NC(N)C(C)(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1(CCN1CCC(c2ccccc2)(c2ccc(Cl)cc2)CC1)C(=O)O
• InChI: InChI=1S/C34H39ClN4O6/c1-22-34(31(42)43,28(32(2,30(40)41)29(36)37-22)23-7-6-10-27(21-23)39(44)45)17-20-38-18-15-33(16-19-38,24-8-4-3-5-9-24)25-11-13-26(35)14-12-25/h3-14,21-22,28-29,37H,15-20,36H2,1-2H3,(H,40,41)(H,42,43)
• InChIKey: NDCMGUFPFGLSNQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 159.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.16
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The IUPAC name of 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (CID 57319632) is 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

What is the SMILES notation for 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The canonical SMILES for 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is CC1NC(N)C(C)(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1(CCN1CCC(c2ccccc2)(c2ccc(Cl)cc2)CC1)C(=O)O.

What is the InChIKey of 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The InChIKey is NDCMGUFPFGLSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O6/c1-22-34(31(42)43,28(32(2,30(40)41)29(36)37-22)23-7-6-10-27(21-23)39(44)45)17-20-38-18-15-33(16-19-38,24-8-4-3-5-9-24)25-11-13-26(35)14-12-25/h3-14,21-22,28-29,37H,15-20,36H2,1-2H3,(H,40,41)(H,42,43).

What are the key properties of 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 635.16 g/mol, XLogP of 5.24, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57319632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).