About 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one (PubChem CID 146047906) has the molecular formula C30H39N7O4
and a molecular weight of 561.69 g/mol. Its IUPAC name is 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one.
Molecular Properties
| Compound Name | 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one |
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| PubChem CID | 146047906 |
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| Molecular Formula | C30H39N7O4 |
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| Molecular Weight | 561.69 g/mol |
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| Exact Mass | 561.31 |
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| IUPAC Name | 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one |
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| SMILES | COc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OCC1CN(C)CCO1 |
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| InChI | InChI=1S/C30H39N7O4/c1-35-12-13-40-23(18-35)19-41-27-15-24-25(16-26(27)39-2)32-20-33-28(24)36-8-10-37(11-9-36)30-31-17-22(29(38)34-30)14-21-6-4-3-5-7-21/h3-7,15-16,20,22-23,30-31H,8-14,17-19H2,1-2H3,(H,34,38) |
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| InChIKey | PVGULQKBBVXFJW-UHFFFAOYSA-N |
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| XLogP | 1.33 |
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| TPSA | 104.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.69 |
| LogP ≤ 5 | 1.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The IUPAC name of 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one (CID 146047906) is 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The canonical SMILES for 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one is COc1cc2ncnc(N3CCN(C4NCC(Cc5ccccc5)C(=O)N4)CC3)c2cc1OCC1CN(C)CCO1.
What is the InChIKey of 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
The InChIKey is PVGULQKBBVXFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4/c1-35-12-13-40-23(18-35)19-41-27-15-24-25(16-26(27)39-2)32-20-33-28(24)36-8-10-37(11-9-36)30-31-17-22(29(38)34-30)14-21-6-4-3-5-7-21/h3-7,15-16,20,22-23,30-31H,8-14,17-19H2,1-2H3,(H,34,38).
What are the key properties of 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one?
5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one has a molecular weight of 561.69 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146047906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).