5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide

C30H36ClN5O5 — CID 91596289

About 5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide

5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 91596289) has the molecular formula C30H36ClN5O5 and a molecular weight of 582.10 g/mol. Its IUPAC name is 5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
• PubChem CID: 91596289
• Molecular Formula: C30H36ClN5O5
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.24
• IUPAC Name: 5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
• SMILES: CCC1=C(C(=O)NCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(N)=O)C(C)=N1
• InChI: InChI=1S/C30H36ClN5O5/c1-3-24-27(26(25(28(32)37)19(2)34-24)20-5-11-23(12-6-20)36(40)41)29(38)33-15-4-16-35-17-13-30(39,14-18-35)21-7-9-22(31)10-8-21/h5-12,25-26,39H,3-4,13-18H2,1-2H3,(H2,32,37)(H,33,38)
• InChIKey: WGWNNKIBAHWLOX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 151.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
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 5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide?

The IUPAC name of 5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide (CID 91596289) is 5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide.

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

The canonical SMILES for 5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide is CCC1=C(C(=O)NCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(N)=O)C(C)=N1.

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

The InChIKey is WGWNNKIBAHWLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O5/c1-3-24-27(26(25(28(32)37)19(2)34-24)20-5-11-23(12-6-20)36(40)41)29(38)33-15-4-16-35-17-13-30(39,14-18-35)21-7-9-22(31)10-8-21/h5-12,25-26,39H,3-4,13-18H2,1-2H3,(H2,32,37)(H,33,38).

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

5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 582.10 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 91596289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).