[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate

C31H35N3O3 — CID 87379137

About [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate

[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate (PubChem CID 87379137) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate
• PubChem CID: 87379137
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate
• SMILES: CCC(=O)CCCCCC(OC(=O)N[C@@H](C)c1ccccc1)c1ncc(-c2ccc3ccccc3c2)[nH]1
• InChI: InChI=1S/C31H35N3O3/c1-3-27(35)16-8-5-9-17-29(37-31(36)33-22(2)23-12-6-4-7-13-23)30-32-21-28(34-30)26-19-18-24-14-10-11-15-25(24)20-26/h4,6-7,10-15,18-22,29H,3,5,8-9,16-17H2,1-2H3,(H,32,34)(H,33,36)/t22-,29?/m0/s1
• InChIKey: BQARTAYQDOHROB-RBQQCVMASA-N
• XLogP: 7.69
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate?

The IUPAC name of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate (CID 87379137) is [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate.

What is the SMILES notation for [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate?

The canonical SMILES for [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate is CCC(=O)CCCCCC(OC(=O)N[C@@H](C)c1ccccc1)c1ncc(-c2ccc3ccccc3c2)[nH]1.

What is the InChIKey of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate?

The InChIKey is BQARTAYQDOHROB-RBQQCVMASA-N. The full InChI is InChI=1S/C31H35N3O3/c1-3-27(35)16-8-5-9-17-29(37-31(36)33-22(2)23-12-6-4-7-13-23)30-32-21-28(34-30)26-19-18-24-14-10-11-15-25(24)20-26/h4,6-7,10-15,18-22,29H,3,5,8-9,16-17H2,1-2H3,(H,32,34)(H,33,36)/t22-,29?/m0/s1.

What are the key properties of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate?

[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 7.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 87379137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).