About 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane
7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane (PubChem CID 166488687) has the molecular formula C40H51ClN6O4
and a molecular weight of 715.34 g/mol. Its IUPAC name is 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane.
Molecular Properties
| Compound Name | 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane |
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| PubChem CID | 166488687 |
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| Molecular Formula | C40H51ClN6O4 |
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| Molecular Weight | 715.34 g/mol |
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| Exact Mass | 714.37 |
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| IUPAC Name | 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane |
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| SMILES | CC.CN1CCC(O)(Cn2cnc3cc(N)ccc3c2=O)CC1.CNCCCC(C=O)Cc1ccccc1.O=Cc1ccc2c(Cl)ccnc2c1 |
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| InChI | InChI=1S/C15H20N4O2.C13H19NO.C10H6ClNO.C2H6/c1-18-6-4-15(21,5-7-18)9-19-10-17-13-8-11(16)2-3-12(13)14(19)20;1-14-9-5-8-13(11-15)10-12-6-3-2-4-7-12;11-9-3-4-12-10-5-7(6-13)1-2-8(9)10;1-2/h2-3,8,10,21H,4-7,9,16H2,1H3;2-4,6-7,11,13-14H,5,8-10H2,1H3;1-6H;1-2H3 |
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| InChIKey | FIUCJFPFRHBCSB-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 143.44 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 715.34 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane?
The IUPAC name of 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane (CID 166488687) is 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane.
What is the SMILES notation for 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane?
The canonical SMILES for 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane is CC.CN1CCC(O)(Cn2cnc3cc(N)ccc3c2=O)CC1.CNCCCC(C=O)Cc1ccccc1.O=Cc1ccc2c(Cl)ccnc2c1.
What is the InChIKey of 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane?
The InChIKey is FIUCJFPFRHBCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.C13H19NO.C10H6ClNO.C2H6/c1-18-6-4-15(21,5-7-18)9-19-10-17-13-8-11(16)2-3-12(13)14(19)20;1-14-9-5-8-13(11-15)10-12-6-3-2-4-7-12;11-9-3-4-12-10-5-7(6-13)1-2-8(9)10;1-2/h2-3,8,10,21H,4-7,9,16H2,1H3;2-4,6-7,11,13-14H,5,8-10H2,1H3;1-6H;1-2H3.
What are the key properties of 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane?
7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane has a molecular weight of 715.34 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane is sourced from PubChem (CID 166488687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).