About [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone
[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (PubChem CID 118127773) has the molecular formula C31H35N3O2
and a molecular weight of 481.64 g/mol. Its IUPAC name is [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone |
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| PubChem CID | 118127773 |
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| Molecular Formula | C31H35N3O2 |
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| Molecular Weight | 481.64 g/mol |
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| Exact Mass | 481.27 |
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| IUPAC Name | [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone |
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| SMILES | CCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(OC)c2)nc2cc(C)c(C)cc21 |
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| InChI | InChI=1S/C31H35N3O2/c1-7-33-28-18-22(4)21(3)17-27(28)32-30(33)31(5)14-9-15-34(31)29(35)26-16-20(2)12-13-25(26)23-10-8-11-24(19-23)36-6/h8,10-13,16-19H,7,9,14-15H2,1-6H3/t31-/m0/s1 |
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| InChIKey | LSMYNAIPGSYMGF-HKBQPEDESA-N |
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| XLogP | 6.81 |
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| TPSA | 47.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 481.64 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (CID 118127773) is [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is CCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(OC)c2)nc2cc(C)c(C)cc21.
What is the InChIKey of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The InChIKey is LSMYNAIPGSYMGF-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35N3O2/c1-7-33-28-18-22(4)21(3)17-27(28)32-30(33)31(5)14-9-15-34(31)29(35)26-16-20(2)12-13-25(26)23-10-8-11-24(19-23)36-6/h8,10-13,16-19H,7,9,14-15H2,1-6H3/t31-/m0/s1.
What are the key properties of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone has a molecular weight of 481.64 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 118127773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).