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

C30H37N5O4 — CID 91930889

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

3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 91930889) 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-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide
• PubChem CID: 91930889
• 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-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide
• SMILES: CNC(=O)C1C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H37N5O4/c1-20-26(29(36)31-3)28(24-10-12-25(13-11-24)35(38)39)27(21(2)33-20)30(37)32-16-7-17-34-18-14-23(15-19-34)22-8-5-4-6-9-22/h4-6,8-13,23,26,28H,7,14-19H2,1-3H3,(H,31,36)(H,32,37)
• InChIKey: UVICRDSFJQQDJY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• 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	4.18
H-Bond Donors ≤ 5	2
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-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide?

The IUPAC name of 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide (CID 91930889) is 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide.

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

The canonical SMILES for 3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide is CNC(=O)C1C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.

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

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

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

3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 531.66 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 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-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 91930889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).