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

C22H22N6O3 — CID 118127697

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

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127697) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118127697
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
• SMILES: COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2nc3ccc(OC)cc3[nH]2)c1
• InChI: InChI=1S/C22H22N6O3/c1-30-14-6-8-19(28-23-9-10-24-28)16(12-14)22(29)27-11-3-4-20(27)21-25-17-7-5-15(31-2)13-18(17)26-21/h5-10,12-13,20H,3-4,11H2,1-2H3,(H,25,26)/t20-/m0/s1
• InChIKey: YUCDKMBLAKJJRH-FQEVSTJZSA-N
• XLogP: 3.14
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 118127697) is [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.

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

The canonical SMILES for [(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2nc3ccc(OC)cc3[nH]2)c1.

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

The InChIKey is YUCDKMBLAKJJRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-30-14-6-8-19(28-23-9-10-24-28)16(12-14)22(29)27-11-3-4-20(27)21-25-17-7-5-15(31-2)13-18(17)26-21/h5-10,12-13,20H,3-4,11H2,1-2H3,(H,25,26)/t20-/m0/s1.

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

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 418.46 g/mol, XLogP of 3.14, 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)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).