About 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal
7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal (PubChem CID 166555730) has the molecular formula C31H47N5O4
and a molecular weight of 553.75 g/mol. Its IUPAC name is 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal.
Molecular Properties
| Compound Name | 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal |
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| PubChem CID | 166555730 |
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| Molecular Formula | C31H47N5O4 |
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| Molecular Weight | 553.75 g/mol |
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| Exact Mass | 553.36 |
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| IUPAC Name | 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal |
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| SMILES | CC.CN1CCC(O)(Cn2cnc3cc(NCCOCCCN)ccc3c2=O)CC1.O=CCCc1ccccc1 |
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| InChI | InChI=1S/C20H31N5O3.C9H10O.C2H6/c1-24-9-5-20(27,6-10-24)14-25-15-23-18-13-16(3-4-17(18)19(25)26)22-8-12-28-11-2-7-21;10-8-4-7-9-5-2-1-3-6-9;1-2/h3-4,13,15,22,27H,2,5-12,14,21H2,1H3;1-3,5-6,8H,4,7H2;1-2H3 |
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| InChIKey | DINUMHPMGOYWIQ-UHFFFAOYSA-N |
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| XLogP | 3.47 |
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| TPSA | 122.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.75 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal?
The IUPAC name of 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal (CID 166555730) is 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal.
What is the SMILES notation for 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal?
The canonical SMILES for 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal is CC.CN1CCC(O)(Cn2cnc3cc(NCCOCCCN)ccc3c2=O)CC1.O=CCCc1ccccc1.
What is the InChIKey of 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal?
The InChIKey is DINUMHPMGOYWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3.C9H10O.C2H6/c1-24-9-5-20(27,6-10-24)14-25-15-23-18-13-16(3-4-17(18)19(25)26)22-8-12-28-11-2-7-21;10-8-4-7-9-5-2-1-3-6-9;1-2/h3-4,13,15,22,27H,2,5-12,14,21H2,1H3;1-3,5-6,8H,4,7H2;1-2H3.
What are the key properties of 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal?
7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal has a molecular weight of 553.75 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-aminopropoxy)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;ethane;3-phenylpropanal is sourced from PubChem (CID 166555730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).