5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide

C32H34N6O2 — CID 90149122

About 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide

5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 90149122) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 90149122
• Molecular Formula: C32H34N6O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.27
• IUPAC Name: 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)c1cc(C)n(-c2ccccc2)n1)c1ncc(-c2ccc3ccccc3c2)[nH]1
• InChI: InChI=1S/C32H34N6O2/c1-22-19-28(37-38(22)26-13-5-3-6-14-26)32(40)36-27(15-7-4-8-16-30(39)33-2)31-34-21-29(35-31)25-18-17-23-11-9-10-12-24(23)20-25/h3,5-6,9-14,17-21,27H,4,7-8,15-16H2,1-2H3,(H,33,39)(H,34,35)(H,36,40)/t27-/m0/s1
• InChIKey: QWUGDAUMUOLJCG-MHZLTWQESA-N
• XLogP: 5.89
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide (CID 90149122) is 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cc(C)n(-c2ccccc2)n1)c1ncc(-c2ccc3ccccc3c2)[nH]1.

What is the InChIKey of 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide?

The InChIKey is QWUGDAUMUOLJCG-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34N6O2/c1-22-19-28(37-38(22)26-13-5-3-6-14-26)32(40)36-27(15-7-4-8-16-30(39)33-2)31-34-21-29(35-31)25-18-17-23-11-9-10-12-24(23)20-25/h3,5-6,9-14,17-21,27H,4,7-8,15-16H2,1-2H3,(H,33,39)(H,34,35)(H,36,40)/t27-/m0/s1.

What are the key properties of 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide?

5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 90149122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).