(1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide

C32H33N7O3 — CID 57244039

About (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide

(1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide (PubChem CID 57244039) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide
• PubChem CID: 57244039
• Molecular Formula: C32H33N7O3
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.26
• IUPAC Name: (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2CCNC(=O)C2CN(Cc3ccccc3)CC[N@+]2([O-])C(=O)Cc2ccncc2)cc1
• InChI: InChI=1S/C32H33N7O3/c33-19-26-6-8-28(9-7-26)22-38-24-35-20-29(38)12-15-36-32(41)30-23-37(21-27-4-2-1-3-5-27)16-17-39(30,42)31(40)18-25-10-13-34-14-11-25/h1-11,13-14,20,24,30H,12,15-18,21-23H2,(H,36,41)/t30?,39-/m1/s1
• InChIKey: XFVLFNDGEHIGBW-LYXCMPEWSA-N
• XLogP: 2.83
• TPSA: 126.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide?

The IUPAC name of (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide (CID 57244039) is (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide.

What is the SMILES notation for (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide?

The canonical SMILES for (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)C2CN(Cc3ccccc3)CC[N@+]2([O-])C(=O)Cc2ccncc2)cc1.

What is the InChIKey of (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide?

The InChIKey is XFVLFNDGEHIGBW-LYXCMPEWSA-N. The full InChI is InChI=1S/C32H33N7O3/c33-19-26-6-8-28(9-7-26)22-38-24-35-20-29(38)12-15-36-32(41)30-23-37(21-27-4-2-1-3-5-27)16-17-39(30,42)31(40)18-25-10-13-34-14-11-25/h1-11,13-14,20,24,30H,12,15-18,21-23H2,(H,36,41)/t30?,39-/m1/s1.

What are the key properties of (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide?

(1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-oxido-1-(2-pyridin-4-ylacetyl)piperazin-1-ium-2-carboxamide is sourced from PubChem (CID 57244039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).