About ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate
ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate (PubChem CID 87720117) has the molecular formula C31H30ClN5O3
and a molecular weight of 556.07 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate.
Molecular Properties
| Compound Name | ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate |
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| PubChem CID | 87720117 |
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| Molecular Formula | C31H30ClN5O3 |
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| Molecular Weight | 556.07 g/mol |
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| Exact Mass | 555.20 |
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| IUPAC Name | ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate |
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| SMILES | CCOC(=O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cnccc32)cc1)NC1=C(Cl)C(=O)C12CCCCC2 |
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| InChI | InChI=1S/C31H30ClN5O3/c1-2-40-30(39)23(35-27-26(32)28(38)31(27)13-4-3-5-14-31)17-20-8-10-22(11-9-20)37-25-12-16-34-19-24(25)36-29(37)21-7-6-15-33-18-21/h6-12,15-16,18-19,23,35H,2-5,13-14,17H2,1H3/t23-/m0/s1 |
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| InChIKey | WBVYUINAFULKMJ-QHCPKHFHSA-N |
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| XLogP | 5.53 |
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| TPSA | 99.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.07 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate (CID 87720117) is ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cnccc32)cc1)NC1=C(Cl)C(=O)C12CCCCC2.
What is the InChIKey of ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate?
The InChIKey is WBVYUINAFULKMJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H30ClN5O3/c1-2-40-30(39)23(35-27-26(32)28(38)31(27)13-4-3-5-14-31)17-20-8-10-22(11-9-20)37-25-12-16-34-19-24(25)36-29(37)21-7-6-15-33-18-21/h6-12,15-16,18-19,23,35H,2-5,13-14,17H2,1H3/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate?
ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate has a molecular weight of 556.07 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate is sourced from PubChem (CID 87720117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).