1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole

C28H37N7O2 — CID 67729479

About 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole

1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole (PubChem CID 67729479) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole
• PubChem CID: 67729479
• Molecular Formula: C28H37N7O2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.30
• IUPAC Name: 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole
• SMILES: CCCCCCCCC(On1c(-c2ccccc2-c2nn[nH]n2)nc2ccccc21)[C@@H]1C[C@H](OC)CN1
• InChI: InChI=1S/C28H37N7O2/c1-3-4-5-6-7-8-17-26(24-18-20(36-2)19-29-24)37-35-25-16-12-11-15-23(25)30-28(35)22-14-10-9-13-21(22)27-31-33-34-32-27/h9-16,20,24,26,29H,3-8,17-19H2,1-2H3,(H,31,32,33,34)/t20-,24-,26?/m0/s1
• InChIKey: JWDCMOKCIYLACR-GIRLISJSSA-N
• XLogP: 4.81
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole?

The IUPAC name of 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole (CID 67729479) is 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole.

What is the SMILES notation for 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole?

The canonical SMILES for 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole is CCCCCCCCC(On1c(-c2ccccc2-c2nn[nH]n2)nc2ccccc21)[C@@H]1C[C@H](OC)CN1.

What is the InChIKey of 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole?

The InChIKey is JWDCMOKCIYLACR-GIRLISJSSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-3-4-5-6-7-8-17-26(24-18-20(36-2)19-29-24)37-35-25-16-12-11-15-23(25)30-28(35)22-14-10-9-13-21(22)27-31-33-34-32-27/h9-16,20,24,26,29H,3-8,17-19H2,1-2H3,(H,31,32,33,34)/t20-,24-,26?/m0/s1.

What are the key properties of 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole?

1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole has a molecular weight of 503.65 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole is sourced from PubChem (CID 67729479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).