About 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 118673549) has the molecular formula C27H27N5O3
and a molecular weight of 469.55 g/mol. Its IUPAC name is 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide |
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| PubChem CID | 118673549 |
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| Molecular Formula | C27H27N5O3 |
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| Molecular Weight | 469.55 g/mol |
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| Exact Mass | 469.21 |
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| IUPAC Name | 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide |
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| SMILES | C=C(OCC)c1ccc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)cnn2c1 |
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| InChI | InChI=1S/C27H27N5O3/c1-3-35-16(2)17-8-9-23-22(14-28-32(23)15-17)25(33)29-19-12-27(13-19)10-18(11-27)24-20-6-4-5-7-21(20)26(34)31-30-24/h4-9,14-15,18-19H,2-3,10-13H2,1H3,(H,29,33)(H,31,34) |
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| InChIKey | ZBGONSPADYIYTD-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 101.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 469.55 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 118673549) is 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is C=C(OCC)c1ccc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)cnn2c1.
What is the InChIKey of 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is ZBGONSPADYIYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-3-35-16(2)17-8-9-23-22(14-28-32(23)15-17)25(33)29-19-12-27(13-19)10-18(11-27)24-20-6-4-5-7-21(20)26(34)31-30-24/h4-9,14-15,18-19H,2-3,10-13H2,1H3,(H,29,33)(H,31,34).
What are the key properties of 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethoxyethenyl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 118673549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).