Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
C44H54N4O5 — CID 121294269
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OCc4ccccc4)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1
InChIInChI=1S/C44H54N4O5/c1-6-51-42(49)27-38(34-15-16-34)35-19-22-45-41(25-35)53-29-33-20-23-47(24-21-33)39-26-36(52-28-32-12-8-7-9-13-32)17-18-37(39)43(50)48(30-44(3,4)5)40-14-10-11-31(2)46-40/h7-14,17-19,22,25-26,33-34,38H,6,15-16,20-21,23-24,27-30H2,1-5H3
InChIKeyVXLZKSZLRNRSGV-UHFFFAOYSA-N
MW718.94 g/mol
LogP8.80
Rot. Bonds15
About Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (PubChem CID 121294269) has the molecular formula C44H54N4O5 and a molecular weight of 718.94 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.
Molecular Properties
| Compound Name | Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate |
|---|---|
| PubChem CID | 121294269 |
| Molecular Formula | C44H54N4O5 |
| Molecular Weight | 718.94 g/mol |
| Exact Mass | 718.41 |
| IUPAC Name | ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate |
| SMILES | CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OCc4ccccc4)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1 |
| InChI | InChI=1S/C44H54N4O5/c1-6-51-42(49)27-38(34-15-16-34)35-19-22-45-41(25-35)53-29-33-20-23-47(24-21-33)39-26-36(52-28-32-12-8-7-9-13-32)17-18-37(39)43(50)48(30-44(3,4)5)40-14-10-11-31(2)46-40/h7-14,17-19,22,25-26,33-34,38H,6,15-16,20-21,23-24,27-30H2,1-5H3 |
| InChIKey | VXLZKSZLRNRSGV-UHFFFAOYSA-N |
| XLogP | 8.80 |
| TPSA | 94.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 718.94 |
| LogP ≤ 5 | 8.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The IUPAC name of Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (CID 121294269) is ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.
What is the SMILES notation for Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The canonical SMILES for Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OCc4ccccc4)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1.
What is the InChIKey of Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The InChIKey is VXLZKSZLRNRSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O5/c1-6-51-42(49)27-38(34-15-16-34)35-19-22-45-41(25-35)53-29-33-20-23-47(24-21-33)39-26-36(52-28-32-12-8-7-9-13-32)17-18-37(39)43(50)48(30-44(3,4)5)40-14-10-11-31(2)46-40/h7-14,17-19,22,25-26,33-34,38H,6,15-16,20-21,23-24,27-30H2,1-5H3.
What are the key properties of Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 718.94 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 121294269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 121294269 — identifiers, structure, computed properties (public domain)
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