About carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one
carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 160559071) has the molecular formula C31H32N4O4
and a molecular weight of 524.62 g/mol. Its IUPAC name is carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one.
Molecular Properties
| Compound Name | carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one |
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| PubChem CID | 160559071 |
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| Molecular Formula | C31H32N4O4 |
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| Molecular Weight | 524.62 g/mol |
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| Exact Mass | 524.24 |
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| IUPAC Name | carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one |
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| SMILES | Cc1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCN(C)CC5)cc4)cc3)o2)n1.O=C=O |
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| InChI | InChI=1S/C30H32N4O2.CO2/c1-22-4-3-5-27(32-22)29-20-31-30(36-29)28(35)15-10-23-6-11-25(12-7-23)26-13-8-24(9-14-26)21-34-18-16-33(2)17-19-34;2-1-3/h3-9,11-14,20H,10,15-19,21H2,1-2H3; |
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| InChIKey | QZBLFKSSKQVGCP-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 96.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.62 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one (CID 160559071) is carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one is Cc1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCN(C)CC5)cc4)cc3)o2)n1.O=C=O.
What is the InChIKey of carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is QZBLFKSSKQVGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2.CO2/c1-22-4-3-5-27(32-22)29-20-31-30(36-29)28(35)15-10-23-6-11-25(12-7-23)26-13-8-24(9-14-26)21-34-18-16-33(2)17-19-34;2-1-3/h3-9,11-14,20H,10,15-19,21H2,1-2H3;.
What are the key properties of carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one?
carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 524.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1-[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 160559071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).