[(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone

C39H47N9O3 — CID 59902270

About [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone

[(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone (PubChem CID 59902270) has the molecular formula C39H47N9O3 and a molecular weight of 689.87 g/mol. Its IUPAC name is [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
• PubChem CID: 59902270
• Molecular Formula: C39H47N9O3
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.38
• IUPAC Name: [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
• SMILES: COc1ccc(-n2cnnn2)cc1C(=O)N1CC[C@](CCN2CCCN(c3nc4ccccc4n3CCOCC3CC3)CC2)(c2ccccc2)C1
• InChI: InChI=1S/C39H47N9O3/c1-50-36-15-14-32(48-29-40-42-43-48)26-33(36)37(49)46-21-17-39(28-46,31-8-3-2-4-9-31)16-20-44-18-7-19-45(23-22-44)38-41-34-10-5-6-11-35(34)47(38)24-25-51-27-30-12-13-30/h2-6,8-11,14-15,26,29-30H,7,12-13,16-25,27-28H2,1H3/t39-/m0/s1
• InChIKey: MOGVDTMYNNEAIM-KDXMTYKHSA-N
• XLogP: 4.83
• TPSA: 106.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone?

The IUPAC name of [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone (CID 59902270) is [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone.

What is the SMILES notation for [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone?

The canonical SMILES for [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone is COc1ccc(-n2cnnn2)cc1C(=O)N1CC[C@](CCN2CCCN(c3nc4ccccc4n3CCOCC3CC3)CC2)(c2ccccc2)C1.

What is the InChIKey of [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone?

The InChIKey is MOGVDTMYNNEAIM-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H47N9O3/c1-50-36-15-14-32(48-29-40-42-43-48)26-33(36)37(49)46-21-17-39(28-46,31-8-3-2-4-9-31)16-20-44-18-7-19-45(23-22-44)38-41-34-10-5-6-11-35(34)47(38)24-25-51-27-30-12-13-30/h2-6,8-11,14-15,26,29-30H,7,12-13,16-25,27-28H2,1H3/t39-/m0/s1.

What are the key properties of [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone?

[(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 689.87 g/mol, XLogP of 4.83, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 59902270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).