3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

C30H37N5O4 — CID 159167705

About 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 159167705) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• PubChem CID: 159167705
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• SMILES: CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCCC(c3ccccc3)C2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H37N5O4/c1-20-26(29(36)31-3)28(23-12-14-25(15-13-23)35(38)39)27(21(2)33-20)30(37)32-16-8-18-34-17-7-11-24(19-34)22-9-5-4-6-10-22/h4-6,9-10,12-15,24,28,33H,7-8,11,16-19H2,1-3H3,(H,31,36)(H,32,37)
• InChIKey: AGOGTBYKNBFQDK-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 116.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide?

The IUPAC name of 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide (CID 159167705) is 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide.

What is the SMILES notation for 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide?

The canonical SMILES for 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide is CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCCC(c3ccccc3)C2)C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide?

The InChIKey is AGOGTBYKNBFQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-20-26(29(36)31-3)28(23-12-14-25(15-13-23)35(38)39)27(21(2)33-20)30(37)32-16-8-18-34-17-7-11-24(19-34)22-9-5-4-6-10-22/h4-6,9-10,12-15,24,28,33H,7-8,11,16-19H2,1-3H3,(H,31,36)(H,32,37).

What are the key properties of 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide?

3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 531.66 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(3-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 159167705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).