1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid

C28H31N5O4 — CID 70204407

About 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid

1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 70204407) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
• PubChem CID: 70204407
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
• SMILES: CCC(c1cnc(C)n1Cc1ccc(C#N)cc1)N1CCC(Cc2cccc([N+](=O)[O-])c2)(C(=O)O)CC1
• InChI: InChI=1S/C28H31N5O4/c1-3-25(26-18-30-20(2)32(26)19-22-9-7-21(17-29)8-10-22)31-13-11-28(12-14-31,27(34)35)16-23-5-4-6-24(15-23)33(36)37/h4-10,15,18,25H,3,11-14,16,19H2,1-2H3,(H,34,35)
• InChIKey: CWVSZCVJUBJKLM-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid (CID 70204407) is 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid is CCC(c1cnc(C)n1Cc1ccc(C#N)cc1)N1CCC(Cc2cccc([N+](=O)[O-])c2)(C(=O)O)CC1.

What is the InChIKey of 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid?

The InChIKey is CWVSZCVJUBJKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-3-25(26-18-30-20(2)32(26)19-22-9-7-21(17-29)8-10-22)31-13-11-28(12-14-31,27(34)35)16-23-5-4-6-24(15-23)33(36)37/h4-10,15,18,25H,3,11-14,16,19H2,1-2H3,(H,34,35).

What are the key properties of 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid?

1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]propyl]-4-[(3-nitrophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70204407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).