[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

C₂₃H₂₂N₆O₃ — CID 118127838

About [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127838) has the molecular formula C₂₃H₂₂N₆O₃ and a molecular weight of 430.47 g/mol. Its IUPAC name is [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118127838
• Molecular Formula: C₂₃H₂₂N₆O₃
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.18
• IUPAC Name: [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
• SMILES: C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2cc(OC)ccc2-n2nccn2)C1
• InChI: InChI=1S/C23H22N6O3/c1-14-10-21(22-26-18-6-4-16(32-3)12-19(18)27-22)28(13-14)23(30)17-11-15(31-2)5-7-20(17)29-24-8-9-25-29/h4-9,11-12,21H,1,10,13H2,2-3H3,(H,26,27)/t21-/m0/s1
• InChIKey: WCCQLIPHSHVDLI-NRFANRHFSA-N
• XLogP: 3.30
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 118127838) is [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2cc(OC)ccc2-n2nccn2)C1.

What is the InChIKey of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is WCCQLIPHSHVDLI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-10-21(22-26-18-6-4-16(32-3)12-19(18)27-22)28(13-14)23(30)17-11-15(31-2)5-7-20(17)29-24-8-9-25-29/h4-9,11-12,21H,1,10,13H2,2-3H3,(H,26,27)/t21-/m0/s1.

What are the key properties of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 430.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118127838 — identifiers, structure, computed properties (public domain)

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