About [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 58809654) has the molecular formula C30H41N7O
and a molecular weight of 515.71 g/mol. Its IUPAC name is [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone |
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| PubChem CID | 58809654 |
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| Molecular Formula | C30H41N7O |
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| Molecular Weight | 515.71 g/mol |
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| Exact Mass | 515.34 |
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| IUPAC Name | [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone |
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| SMILES | CN(C)CCCNc1nc(CN2CCN(C3CCN(C(=O)c4ccccc4)CC3)CC2)nc2ccccc12 |
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| InChI | InChI=1S/C30H41N7O/c1-34(2)16-8-15-31-29-26-11-6-7-12-27(26)32-28(33-29)23-35-19-21-36(22-20-35)25-13-17-37(18-14-25)30(38)24-9-4-3-5-10-24/h3-7,9-12,25H,8,13-23H2,1-2H3,(H,31,32,33) |
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| InChIKey | WXXBTZWJUUEMJA-UHFFFAOYSA-N |
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| XLogP | 3.42 |
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| TPSA | 67.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.71 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 1 |
| 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 [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone (CID 58809654) is [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone is CN(C)CCCNc1nc(CN2CCN(C3CCN(C(=O)c4ccccc4)CC3)CC2)nc2ccccc12.
What is the InChIKey of [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is WXXBTZWJUUEMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O/c1-34(2)16-8-15-31-29-26-11-6-7-12-27(26)32-28(33-29)23-35-19-21-36(22-20-35)25-13-17-37(18-14-25)30(38)24-9-4-3-5-10-24/h3-7,9-12,25H,8,13-23H2,1-2H3,(H,31,32,33).
What are the key properties of [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone?
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 515.71 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 58809654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).