About propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate
propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate (PubChem CID 70931300) has the molecular formula C38H44N4O3
and a molecular weight of 604.80 g/mol. Its IUPAC name is propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate.
Molecular Properties
| Compound Name | propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate |
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| PubChem CID | 70931300 |
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| Molecular Formula | C38H44N4O3 |
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| Molecular Weight | 604.80 g/mol |
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| Exact Mass | 604.34 |
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| IUPAC Name | propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate |
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| SMILES | Cc1nc2ccccc2n1C1CC2CCC1N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)OC(C)C)c2)CC1 |
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| InChI | InChI=1S/C38H44N4O3/c1-26(2)45-37(44)29-11-9-10-28(24-29)36(43)40-21-18-38(19-22-40,30-12-5-4-6-13-30)20-23-41-31-16-17-34(41)35(25-31)42-27(3)39-32-14-7-8-15-33(32)42/h4-15,24,26,31,34-35H,16-23,25H2,1-3H3 |
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| InChIKey | RBLRUIOMEXUIFO-UHFFFAOYSA-N |
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| XLogP | 6.95 |
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| TPSA | 67.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.80 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate?
The IUPAC name of propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate (CID 70931300) is propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate?
The canonical SMILES for propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate is Cc1nc2ccccc2n1C1CC2CCC1N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)OC(C)C)c2)CC1.
What is the InChIKey of propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate?
The InChIKey is RBLRUIOMEXUIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O3/c1-26(2)45-37(44)29-11-9-10-28(24-29)36(43)40-21-18-38(19-22-40,30-12-5-4-6-13-30)20-23-41-31-16-17-34(41)35(25-31)42-27(3)39-32-14-7-8-15-33(32)42/h4-15,24,26,31,34-35H,16-23,25H2,1-3H3.
What are the key properties of propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate?
propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate has a molecular weight of 604.80 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[2-[2-(2-methylbenzimidazol-1-yl)-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate is sourced from PubChem (CID 70931300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).