About 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 118058556) has the molecular formula C26H30ClN5O2
and a molecular weight of 480.01 g/mol. Its IUPAC name is 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
Molecular Properties
| Compound Name | 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one |
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| PubChem CID | 118058556 |
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| Molecular Formula | C26H30ClN5O2 |
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| Molecular Weight | 480.01 g/mol |
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| Exact Mass | 479.21 |
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| IUPAC Name | 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one |
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| SMILES | CCCCCC(C)COc1nc(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc12 |
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| InChI | InChI=1S/C26H30ClN5O2/c1-3-4-5-6-17(2)16-34-25-20-10-7-18(27)13-21(20)29-24(30-25)15-31-23-14-28-12-11-22(23)32(26(31)33)19-8-9-19/h7,10-14,17,19H,3-6,8-9,15-16H2,1-2H3 |
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| InChIKey | AZIHEEGGMUVCJS-UHFFFAOYSA-N |
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| XLogP | 5.77 |
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| TPSA | 74.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.01 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 118058556) is 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is CCCCCC(C)COc1nc(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc12.
What is the InChIKey of 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is AZIHEEGGMUVCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-3-4-5-6-17(2)16-34-25-20-10-7-18(27)13-21(20)29-24(30-25)15-31-23-14-28-12-11-22(23)32(26(31)33)19-8-9-19/h7,10-14,17,19H,3-6,8-9,15-16H2,1-2H3.
What are the key properties of 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 480.01 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-4-(2-methylheptoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 118058556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).