About tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56662691) has the molecular formula C31H48N6O3
and a molecular weight of 552.76 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| PubChem CID | 56662691 |
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| Molecular Formula | C31H48N6O3 |
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| Molecular Weight | 552.76 g/mol |
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| Exact Mass | 552.38 |
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| IUPAC Name | tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| SMILES | CN(C)CCN1CCN(c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1 |
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| InChI | InChI=1S/C31H48N6O3/c1-31(2,3)40-30(39)33-22-24-12-10-23(11-13-24)21-32-29(38)26-20-28(34-27-9-7-6-8-25(26)27)37-18-16-36(17-19-37)15-14-35(4)5/h6-9,20,23-24H,10-19,21-22H2,1-5H3,(H,32,38)(H,33,39) |
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| InChIKey | HHBNPIUEFHEVKO-UHFFFAOYSA-N |
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| XLogP | 3.98 |
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| TPSA | 90.04 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.76 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 56662691) is tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-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]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CN(C)CCN1CCN(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]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is HHBNPIUEFHEVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O3/c1-31(2,3)40-30(39)33-22-24-12-10-23(11-13-24)21-32-29(38)26-20-28(34-27-9-7-6-8-25(26)27)37-18-16-36(17-19-37)15-14-35(4)5/h6-9,20,23-24H,10-19,21-22H2,1-5H3,(H,32,38)(H,33,39).
What are the key properties of tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 552.76 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56662691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).