About ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate
ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate (PubChem CID 59982661) has the molecular formula C37H39N3O6
and a molecular weight of 621.73 g/mol. Its IUPAC name is ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate |
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| PubChem CID | 59982661 |
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| Molecular Formula | C37H39N3O6 |
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| Molecular Weight | 621.73 g/mol |
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| Exact Mass | 621.28 |
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| IUPAC Name | ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate |
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| SMILES | CCOC(=O)c1ncccc1CN(CC(=O)c1cc(Cc2ccccc2)cc(CN2CCOCC2)c1)C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C37H39N3O6/c1-2-45-36(42)35-32(14-9-15-38-35)25-40(37(43)46-27-29-12-7-4-8-13-29)26-34(41)33-22-30(20-28-10-5-3-6-11-28)21-31(23-33)24-39-16-18-44-19-17-39/h3-15,21-23H,2,16-20,24-27H2,1H3 |
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| InChIKey | OOIUHRKCYCWQEC-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 98.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 621.73 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate (CID 59982661) is ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate is CCOC(=O)c1ncccc1CN(CC(=O)c1cc(Cc2ccccc2)cc(CN2CCOCC2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate?
The InChIKey is OOIUHRKCYCWQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O6/c1-2-45-36(42)35-32(14-9-15-38-35)25-40(37(43)46-27-29-12-7-4-8-13-29)26-34(41)33-22-30(20-28-10-5-3-6-11-28)21-31(23-33)24-39-16-18-44-19-17-39/h3-15,21-23H,2,16-20,24-27H2,1H3.
What are the key properties of ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate?
ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate has a molecular weight of 621.73 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[2-[3-benzyl-5-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59982661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).