2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride

C32H41ClN4O7 — CID 173392093

About 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride

2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride (PubChem CID 173392093) has the molecular formula C32H41ClN4O7 and a molecular weight of 629.15 g/mol. Its IUPAC name is 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 173392093
• Molecular Formula: C32H41ClN4O7
• Molecular Weight: 629.15 g/mol
• Exact Mass: 628.27
• IUPAC Name: 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride
• SMILES: COC(=O)C1=C(C)NC(C)(CCC(C)(C)N2CCN(C(=O)c3ccccc3)CC2)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.Cl
• InChI: InChI=1S/C32H40N4O7.ClH/c1-21-25(30(40)43-5)26(23-12-9-13-24(20-23)36(41)42)27(29(38)39)32(4,33-21)15-14-31(2,3)35-18-16-34(17-19-35)28(37)22-10-7-6-8-11-22;/h6-13,20,26-27,33H,14-19H2,1-5H3,(H,38,39);1H
• InChIKey: SOWRYTDQCOFIDP-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 142.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.15
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride (CID 173392093) is 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride is COC(=O)C1=C(C)NC(C)(CCC(C)(C)N2CCN(C(=O)c3ccccc3)CC2)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.Cl.

What is the InChIKey of 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride?

The InChIKey is SOWRYTDQCOFIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O7.ClH/c1-21-25(30(40)43-5)26(23-12-9-13-24(20-23)36(41)42)27(29(38)39)32(4,33-21)15-14-31(2,3)35-18-16-34(17-19-35)28(37)22-10-7-6-8-11-22;/h6-13,20,26-27,33H,14-19H2,1-5H3,(H,38,39);1H.

What are the key properties of 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride?

2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 629.15 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 173392093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).