About tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate
tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate (PubChem CID 58524924) has the molecular formula C39H36N6O3
and a molecular weight of 636.76 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate |
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| PubChem CID | 58524924 |
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| Molecular Formula | C39H36N6O3 |
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| Molecular Weight | 636.76 g/mol |
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| Exact Mass | 636.28 |
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| IUPAC Name | tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(CN(Cc4ccncc4)C(=O)c4ccncc4)c3cc2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C39H36N6O3/c1-39(2,3)48-38(47)43-24-27-9-11-30(12-10-27)36-32(29-7-5-4-6-8-29)23-33-34(44-36)17-22-42-35(33)26-45(25-28-13-18-40-19-14-28)37(46)31-15-20-41-21-16-31/h4-23H,24-26H2,1-3H3,(H,43,47) |
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| InChIKey | QNLLGVDWMQMJND-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 110.20 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 | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.76 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate (CID 58524924) is tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(CN(Cc4ccncc4)C(=O)c4ccncc4)c3cc2-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?
The InChIKey is QNLLGVDWMQMJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6O3/c1-39(2,3)48-38(47)43-24-27-9-11-30(12-10-27)36-32(29-7-5-4-6-8-29)23-33-34(44-36)17-22-42-35(33)26-45(25-28-13-18-40-19-14-28)37(46)31-15-20-41-21-16-31/h4-23H,24-26H2,1-3H3,(H,43,47).
What are the key properties of tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate has a molecular weight of 636.76 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-phenyl-5-[[pyridine-4-carbonyl(pyridin-4-ylmethyl)amino]methyl]-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 58524924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).