(6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

C37H45N3O7 — CID 67823869

About (6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

(6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (PubChem CID 67823869) has the molecular formula C37H45N3O7 and a molecular weight of 643.78 g/mol. Its IUPAC name is (6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• PubChem CID: 67823869
• Molecular Formula: C37H45N3O7
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.33
• IUPAC Name: (6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• SMILES: COCCC1(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(CCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C(C)N[C@H]1C
• InChI: InChI=1S/C37H45N3O7/c1-26-36(33(41)42,19-23-39-21-17-35(18-22-39,29-12-6-4-7-13-29)30-14-8-5-9-15-30)32(28-11-10-16-31(25-28)40(45)46)37(34(43)44,20-24-47-3)27(2)38-26/h4-16,25-27,32,38H,17-24H2,1-3H3,(H,41,42)(H,43,44)/t26?,27-,32?,36?,37?/m0/s1
• InChIKey: BTAZCVKZYACPEP-XYTWDUJRSA-N
• XLogP: 5.71
• TPSA: 142.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
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 (6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The IUPAC name of (6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (CID 67823869) is (6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

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

The canonical SMILES for (6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is COCCC1(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(CCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C(C)N[C@H]1C.

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

The InChIKey is BTAZCVKZYACPEP-XYTWDUJRSA-N. The full InChI is InChI=1S/C37H45N3O7/c1-26-36(33(41)42,19-23-39-21-17-35(18-22-39,29-12-6-4-7-13-29)30-14-8-5-9-15-30)32(28-11-10-16-31(25-28)40(45)46)37(34(43)44,20-24-47-3)27(2)38-26/h4-16,25-27,32,38H,17-24H2,1-3H3,(H,41,42)(H,43,44)/t26?,27-,32?,36?,37?/m0/s1.

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

(6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 643.78 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 67823869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).