About 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one
1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one (PubChem CID 148891976) has the molecular formula C32H38ClN3O6
and a molecular weight of 596.12 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one.
Molecular Properties
| Compound Name | 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one |
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| PubChem CID | 148891976 |
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| Molecular Formula | C32H38ClN3O6 |
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| Molecular Weight | 596.12 g/mol |
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| Exact Mass | 595.24 |
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| IUPAC Name | 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one |
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| SMILES | COc1cc2c(Oc3ccc(CC(=O)CC(C)C)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2 |
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| InChI | InChI=1S/C32H38ClN3O6/c1-21(2)13-23(37)14-22-6-7-24(15-26(22)33)42-31-25-16-28(39-3)29(17-27(25)34-20-35-31)41-12-4-5-30(38)36-10-8-32(9-11-36)18-40-19-32/h6-7,15-17,20-21H,4-5,8-14,18-19H2,1-3H3 |
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| InChIKey | PFCPTTROKIBRIU-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 100.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.12 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one?
The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one (CID 148891976) is 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one?
The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one is COc1cc2c(Oc3ccc(CC(=O)CC(C)C)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2.
What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one?
The InChIKey is PFCPTTROKIBRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6/c1-21(2)13-23(37)14-22-6-7-24(15-26(22)33)42-31-25-16-28(39-3)29(17-27(25)34-20-35-31)41-12-4-5-30(38)36-10-8-32(9-11-36)18-40-19-32/h6-7,15-17,20-21H,4-5,8-14,18-19H2,1-3H3.
What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one?
1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one has a molecular weight of 596.12 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one is sourced from PubChem (CID 148891976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).