About methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate
methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate (PubChem CID 90239691) has the molecular formula C33H38N4O5
and a molecular weight of 570.69 g/mol. Its IUPAC name is methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate |
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| PubChem CID | 90239691 |
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| Molecular Formula | C33H38N4O5 |
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| Molecular Weight | 570.69 g/mol |
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| Exact Mass | 570.28 |
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| IUPAC Name | methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate |
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| SMILES | CCc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cnc1C(=O)OC |
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| InChI | InChI=1S/C33H38N4O5/c1-3-24-21-26(22-34-30(24)31(39)41-2)35-29(38)11-7-8-23-12-13-27(25-9-5-4-6-10-25)28(20-23)36-32(40)42-33-14-17-37(18-15-33)19-16-33/h4-6,9-10,12-13,20-22H,3,7-8,11,14-19H2,1-2H3,(H,35,38)(H,36,40) |
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| InChIKey | ZXEHXJTYKCAQKU-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.69 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate (CID 90239691) is methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate is CCc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cnc1C(=O)OC.
What is the InChIKey of methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate?
The InChIKey is ZXEHXJTYKCAQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-3-24-21-26(22-34-30(24)31(39)41-2)35-29(38)11-7-8-23-12-13-27(25-9-5-4-6-10-25)28(20-23)36-32(40)42-33-14-17-37(18-15-33)19-16-33/h4-6,9-10,12-13,20-22H,3,7-8,11,14-19H2,1-2H3,(H,35,38)(H,36,40).
What are the key properties of methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate?
methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[3-(1-azabicyclo[2.2.2]octan-4-yloxycarbonylamino)-4-phenylphenyl]butanoylamino]-3-ethylpyridine-2-carboxylate is sourced from PubChem (CID 90239691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).