About 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide
2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide (PubChem CID 59293074) has the molecular formula C30H30ClN3O4
and a molecular weight of 532.04 g/mol. Its IUPAC name is 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide.
Molecular Properties
| Compound Name | 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide |
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| PubChem CID | 59293074 |
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| Molecular Formula | C30H30ClN3O4 |
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| Molecular Weight | 532.04 g/mol |
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| Exact Mass | 531.19 |
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| IUPAC Name | 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide |
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| SMILES | Cc1cc(-c2cccc(O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCc3ccccc3)C2)OC1=O |
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| InChI | InChI=1S/C30H30ClN3O4/c1-19-13-24(21-9-5-10-22(35)14-21)25(31)15-23(19)27-28(32)30(38-29(27)37)11-6-12-34(18-30)17-26(36)33-16-20-7-3-2-4-8-20/h2-5,7-10,13-15,35H,6,11-12,16-18,32H2,1H3,(H,33,36) |
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| InChIKey | RLGFMEYJAXFIGX-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 104.89 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.04 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide?
The IUPAC name of 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide (CID 59293074) is 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide?
The canonical SMILES for 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide is Cc1cc(-c2cccc(O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCc3ccccc3)C2)OC1=O.
What is the InChIKey of 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide?
The InChIKey is RLGFMEYJAXFIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O4/c1-19-13-24(21-9-5-10-22(35)14-21)25(31)15-23(19)27-28(32)30(38-29(27)37)11-6-12-34(18-30)17-26(36)33-16-20-7-3-2-4-8-20/h2-5,7-10,13-15,35H,6,11-12,16-18,32H2,1H3,(H,33,36).
What are the key properties of 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide?
2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide has a molecular weight of 532.04 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide is sourced from PubChem (CID 59293074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).