About oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56673074) has the molecular formula C33H49N5O4
and a molecular weight of 579.79 g/mol. Its IUPAC name is oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
Molecular Properties
| Compound Name | oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| PubChem CID | 56673074 |
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| Molecular Formula | C33H49N5O4 |
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| Molecular Weight | 579.79 g/mol |
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| Exact Mass | 579.38 |
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| IUPAC Name | oxan-4-yl 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)OC4CCOCC4)CC3)c3ccccc3n2)CC1 |
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| InChI | InChI=1S/C33H49N5O4/c1-37(2)16-11-24-12-17-38(18-13-24)31-21-29(28-5-3-4-6-30(28)36-31)32(39)34-22-25-7-9-26(10-8-25)23-35-33(40)42-27-14-19-41-20-15-27/h3-6,21,24-27H,7-20,22-23H2,1-2H3,(H,34,39)(H,35,40) |
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| InChIKey | CMBXCQWAQLETTR-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 96.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.79 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 56673074) is oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for oxan-4-yl 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)OC4CCOCC4)CC3)c3ccccc3n2)CC1.
What is the InChIKey of oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is CMBXCQWAQLETTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O4/c1-37(2)16-11-24-12-17-38(18-13-24)31-21-29(28-5-3-4-6-30(28)36-31)32(39)34-22-25-7-9-26(10-8-25)23-35-33(40)42-27-14-19-41-20-15-27/h3-6,21,24-27H,7-20,22-23H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 579.79 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56673074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).