[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone

C28H29N3O2 — CID 118127044

About [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone

[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone (PubChem CID 118127044) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone
• PubChem CID: 118127044
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone
• SMILES: COc1ccc(-c2ccccc2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)ccc3[nH]2)c1
• InChI: InChI=1S/C28H29N3O2/c1-18-11-14-24-25(19(18)2)30-27(29-24)28(3)15-8-16-31(28)26(32)23-17-21(33-4)12-13-22(23)20-9-6-5-7-10-20/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,29,30)/t28-/m0/s1
• InChIKey: QWWFNIHHZDVRAG-NDEPHWFRSA-N
• XLogP: 6.01
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone?

The IUPAC name of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone (CID 118127044) is [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone.

What is the SMILES notation for [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone?

The canonical SMILES for [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone is COc1ccc(-c2ccccc2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)ccc3[nH]2)c1.

What is the InChIKey of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone?

The InChIKey is QWWFNIHHZDVRAG-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18-11-14-24-25(19(18)2)30-27(29-24)28(3)15-8-16-31(28)26(32)23-17-21(33-4)12-13-22(23)20-9-6-5-7-10-20/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,29,30)/t28-/m0/s1.

What are the key properties of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone?

[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone has a molecular weight of 439.56 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone is sourced from PubChem (CID 118127044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).