About [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 141106773) has the molecular formula C41H40N4O3
and a molecular weight of 636.80 g/mol. Its IUPAC name is [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone.
Molecular Properties
| Compound Name | [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone |
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| PubChem CID | 141106773 |
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| Molecular Formula | C41H40N4O3 |
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| Molecular Weight | 636.80 g/mol |
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| Exact Mass | 636.31 |
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| IUPAC Name | [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone |
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| SMILES | COc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc3cc(-c4nc5ccccc5n4C4CCCCC4)ccc3n2)cc1OC |
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| InChI | InChI=1S/C41H40N4O3/c1-47-38-21-17-27(26-39(38)48-2)32-18-14-30(41(46)44-22-8-9-23-44)25-33(32)35-20-15-28-24-29(16-19-34(28)42-35)40-43-36-12-6-7-13-37(36)45(40)31-10-4-3-5-11-31/h6-7,12-21,24-26,31H,3-5,8-11,22-23H2,1-2H3 |
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| InChIKey | GFNQCMUGNGLRCG-UHFFFAOYSA-N |
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| XLogP | 9.34 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.80 |
| LogP ≤ 5 | 9.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone (CID 141106773) is [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone is COc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc3cc(-c4nc5ccccc5n4C4CCCCC4)ccc3n2)cc1OC.
What is the InChIKey of [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is GFNQCMUGNGLRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O3/c1-47-38-21-17-27(26-39(38)48-2)32-18-14-30(41(46)44-22-8-9-23-44)25-33(32)35-20-15-28-24-29(16-19-34(28)42-35)40-43-36-12-6-7-13-37(36)45(40)31-10-4-3-5-11-31/h6-7,12-21,24-26,31H,3-5,8-11,22-23H2,1-2H3.
What are the key properties of [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone?
[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 636.80 g/mol, XLogP of 9.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]-4-(3,4-dimethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 141106773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).