About ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate
ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate (PubChem CID 90239343) has the molecular formula C32H36N4O5
and a molecular weight of 556.66 g/mol. Its IUPAC name is ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate |
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| PubChem CID | 90239343 |
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| Molecular Formula | C32H36N4O5 |
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| Molecular Weight | 556.66 g/mol |
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| Exact Mass | 556.27 |
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| IUPAC Name | ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate |
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| SMILES | CCOC(=O)c1ccc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cn1 |
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| InChI | InChI=1S/C32H36N4O5/c1-2-40-30(38)27-14-12-25(22-33-27)34-29(37)10-6-7-23-11-13-26(24-8-4-3-5-9-24)28(21-23)35-31(39)41-32-15-18-36(19-16-32)20-17-32/h3-5,8-9,11-14,21-22H,2,6-7,10,15-20H2,1H3,(H,34,37)(H,35,39) |
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| InChIKey | KDTBNVRFEPXEGK-UHFFFAOYSA-N |
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| XLogP | 5.67 |
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| TPSA | 109.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.66 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate (CID 90239343) is ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate is CCOC(=O)c1ccc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cn1.
What is the InChIKey of ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate?
The InChIKey is KDTBNVRFEPXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-2-40-30(38)27-14-12-25(22-33-27)34-29(37)10-6-7-23-11-13-26(24-8-4-3-5-9-24)28(21-23)35-31(39)41-32-15-18-36(19-16-32)20-17-32/h3-5,8-9,11-14,21-22H,2,6-7,10,15-20H2,1H3,(H,34,37)(H,35,39).
What are the key properties of ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate?
ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]pyridine-2-carboxylate is sourced from PubChem (CID 90239343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).