About 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 45487498) has the molecular formula C35H43N7O2
and a molecular weight of 593.78 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| PubChem CID | 45487498 |
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| Molecular Formula | C35H43N7O2 |
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| Molecular Weight | 593.78 g/mol |
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| Exact Mass | 593.35 |
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| IUPAC Name | 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| SMILES | Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCNC(CCO)C3)nc2c1 |
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| InChI | InChI=1S/C35H43N7O2/c1-25-7-12-31-32(21-25)39-35(42-19-16-36-30(24-42)15-20-43)40-33(31)37-22-26-8-10-29(11-9-26)38-34(44)28-13-17-41(18-14-28)23-27-5-3-2-4-6-27/h2-12,21,28,30,36,43H,13-20,22-24H2,1H3,(H,38,44)(H,37,39,40) |
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| InChIKey | NZTGQIYRDGSGJX-UHFFFAOYSA-N |
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| XLogP | 4.56 |
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| TPSA | 105.65 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 593.78 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 45487498) is 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCNC(CCO)C3)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is NZTGQIYRDGSGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O2/c1-25-7-12-31-32(21-25)39-35(42-19-16-36-30(24-42)15-20-43)40-33(31)37-22-26-8-10-29(11-9-26)38-34(44)28-13-17-41(18-14-28)23-27-5-3-2-4-6-27/h2-12,21,28,30,36,43H,13-20,22-24H2,1H3,(H,38,44)(H,37,39,40).
What are the key properties of 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 593.78 g/mol, XLogP of 4.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[[2-[3-(2-hydroxyethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 45487498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).