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

C30H33N3O2 — CID 118127508

IUPAC[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2C)c1
InChIInChI=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
InChIKeyIKJOUBXNNPJOFV-PMERELPUSA-N
MW467.61 g/mol
LogP6.33
Rot. Bonds4

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 CID118127508
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name[2-(3-methoxyphenyl)-5-methylphenyl]-[(2S)-2-methyl-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3n2C)c1
InChIInChI=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
InChIKeyIKJOUBXNNPJOFV-PMERELPUSA-N
XLogP6.33
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).