About 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 45487494) has the molecular formula C35H45N7O
and a molecular weight of 579.79 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| PubChem CID | 45487494 |
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| Molecular Formula | C35H45N7O |
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| Molecular Weight | 579.79 g/mol |
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| Exact Mass | 579.37 |
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| IUPAC Name | 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| SMILES | Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCCN(C)C)nc2c1 |
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| InChI | InChI=1S/C35H45N7O/c1-26-11-16-31-32(23-26)38-35(41(4)20-8-19-40(2)3)39-33(31)36-24-27-12-14-30(15-13-27)37-34(43)29-17-21-42(22-18-29)25-28-9-6-5-7-10-28/h5-7,9-16,23,29H,8,17-22,24-25H2,1-4H3,(H,37,43)(H,36,38,39) |
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| InChIKey | NCHIURPMMQKWET-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 76.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.79 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 45487494) is 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCCN(C)C)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is NCHIURPMMQKWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O/c1-26-11-16-31-32(23-26)38-35(41(4)20-8-19-40(2)3)39-33(31)36-24-27-12-14-30(15-13-27)37-34(43)29-17-21-42(22-18-29)25-28-9-6-5-7-10-28/h5-7,9-16,23,29H,8,17-22,24-25H2,1-4H3,(H,37,43)(H,36,38,39).
What are the key properties of 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 579.79 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[[2-[3-(dimethylamino)propyl-methylamino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 45487494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).