About tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56662692) has the molecular formula C32H49N5O3
and a molecular weight of 551.78 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| PubChem CID | 56662692 |
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| Molecular Formula | C32H49N5O3 |
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| Molecular Weight | 551.78 g/mol |
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| Exact Mass | 551.38 |
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| IUPAC Name | tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| SMILES | CN(C)CCC1CCN(c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1 |
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| InChI | InChI=1S/C32H49N5O3/c1-32(2,3)40-31(39)34-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(35-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,34,39) |
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| InChIKey | LPNMMJSQRBCMKX-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 86.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.78 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 56662692) is tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CN(C)CCC1CCN(c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1.
What is the InChIKey of tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is LPNMMJSQRBCMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O3/c1-32(2,3)40-31(39)34-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(35-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,34,39).
What are the key properties of tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 551.78 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56662692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).