[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone

C₃₀H₃₃N₃O₂ — CID 118127508

About [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone

[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118127508) has the molecular formula C₃₀H₃₃N₃O₂ and a molecular weight of 467.61 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 118127508
• Molecular Formula: C₃₀H₃₃N₃O₂
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: COc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2C)c1
• InChI: InChI=1S/C30H33N3O2/c1-19-11-12-24(22-9-7-10-23(18-22)35-6)25(15-19)28(34)33-14-8-13-30(33,4)29-31-26-16-20(2)21(3)17-27(26)32(29)5/h7,9-12,15-18H,8,13-14H2,1-6H3/t30-/m0/s1
• InChIKey: IKJOUBXNNPJOFV-PMERELPUSA-N
• XLogP: 6.33
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118127508) is [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone is COc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2C)c1.

What is the InChIKey of [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is IKJOUBXNNPJOFV-PMERELPUSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-19-11-12-24(22-9-7-10-23(18-22)35-6)25(15-19)28(34)33-14-8-13-30(33,4)29-31-26-16-20(2)21(3)17-27(26)32(29)5/h7,9-12,15-18H,8,13-14H2,1-6H3/t30-/m0/s1.

What are the key properties of [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?

[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 467.61 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118127508 — identifiers, structure, computed properties (public domain)

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