About tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56679720) has the molecular formula C30H45N5O4
and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| PubChem CID | 56679720 |
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| Molecular Formula | C30H45N5O4 |
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| Molecular Weight | 539.72 g/mol |
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| Exact Mass | 539.35 |
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| IUPAC Name | tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| SMILES | CN(C)CCOC1CN(c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)C1 |
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| InChI | InChI=1S/C30H45N5O4/c1-30(2,3)39-29(37)32-18-22-12-10-21(11-13-22)17-31-28(36)25-16-27(33-26-9-7-6-8-24(25)26)35-19-23(20-35)38-15-14-34(4)5/h6-9,16,21-23H,10-15,17-20H2,1-5H3,(H,31,36)(H,32,37) |
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| InChIKey | VPKGQKFBIHMVQA-UHFFFAOYSA-N |
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| XLogP | 4.06 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.72 |
| LogP ≤ 5 | 4.06 |
| 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-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 56679720) is tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CN(C)CCOC1CN(c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)C1.
What is the InChIKey of tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is VPKGQKFBIHMVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O4/c1-30(2,3)39-29(37)32-18-22-12-10-21(11-13-22)17-31-28(36)25-16-27(33-26-9-7-6-8-24(25)26)35-19-23(20-35)38-15-14-34(4)5/h6-9,16,21-23H,10-15,17-20H2,1-5H3,(H,31,36)(H,32,37).
What are the key properties of tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 4.06, 10 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-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56679720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).