About 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 45487499) has the molecular formula C38H47N7O
and a molecular weight of 617.84 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| PubChem CID | 45487499 |
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| Molecular Formula | C38H47N7O |
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| Molecular Weight | 617.84 g/mol |
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| Exact Mass | 617.38 |
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| IUPAC Name | 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| SMILES | Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCC(N4CCCC4)CC3)nc2c1 |
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| InChI | InChI=1S/C38H47N7O/c1-28-9-14-34-35(25-28)41-38(45-23-17-33(18-24-45)44-19-5-6-20-44)42-36(34)39-26-29-10-12-32(13-11-29)40-37(46)31-15-21-43(22-16-31)27-30-7-3-2-4-8-30/h2-4,7-14,25,31,33H,5-6,15-24,26-27H2,1H3,(H,40,46)(H,39,41,42) |
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| InChIKey | DTQNBUHVSZINJH-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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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 | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 617.84 |
| LogP ≤ 5 | 6.47 |
| 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-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 45487499) is 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCC(N4CCCC4)CC3)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is DTQNBUHVSZINJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N7O/c1-28-9-14-34-35(25-28)41-38(45-23-17-33(18-24-45)44-19-5-6-20-44)42-36(34)39-26-29-10-12-32(13-11-29)40-37(46)31-15-21-43(22-16-31)27-30-7-3-2-4-8-30/h2-4,7-14,25,31,33H,5-6,15-24,26-27H2,1H3,(H,40,46)(H,39,41,42).
What are the key properties of 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 617.84 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 45487499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).