methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C37H42N4O5 — CID 102062417

About methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 102062417) has the molecular formula C37H42N4O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 102062417
• Molecular Formula: C37H42N4O5
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.32
• IUPAC Name: methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C37H42N4O5/c1-25-32(35(33(26(2)39-25)37(43)46-3)30-16-10-17-31(24-30)41(44)45)36(42)38-20-11-21-40-22-18-29(19-23-40)34(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-10,12-17,24,29,34-35,39H,11,18-23H2,1-3H3,(H,38,42)/t35-/m0/s1
• InChIKey: BXDVVOAZOJTJQT-DHUJRADRSA-N
• XLogP: 6.05
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 102062417) is methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is BXDVVOAZOJTJQT-DHUJRADRSA-N. The full InChI is InChI=1S/C37H42N4O5/c1-25-32(35(33(26(2)39-25)37(43)46-3)30-16-10-17-31(24-30)41(44)45)36(42)38-20-11-21-40-22-18-29(19-23-40)34(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-10,12-17,24,29,34-35,39H,11,18-23H2,1-3H3,(H,38,42)/t35-/m0/s1.

What are the key properties of methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 102062417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).