About tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56679719) has the molecular formula C30H44N4O4
and a molecular weight of 524.71 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| PubChem CID | 56679719 |
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| Molecular Formula | C30H44N4O4 |
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| Molecular Weight | 524.71 g/mol |
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| Exact Mass | 524.34 |
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| IUPAC Name | tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(CCO)CC3)nc3ccccc23)CC1 |
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| InChI | InChI=1S/C30H44N4O4/c1-30(2,3)38-29(37)32-20-23-10-8-22(9-11-23)19-31-28(36)25-18-27(33-26-7-5-4-6-24(25)26)34-15-12-21(13-16-34)14-17-35/h4-7,18,21-23,35H,8-17,19-20H2,1-3H3,(H,31,36)(H,32,37) |
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| InChIKey | OLBKJJAKKDUVSP-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 103.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.71 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 3 |
| 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-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 56679719) is tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(CCO)CC3)nc3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is OLBKJJAKKDUVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-30(2,3)38-29(37)32-20-23-10-8-22(9-11-23)19-31-28(36)25-18-27(33-26-7-5-4-6-24(25)26)34-15-12-21(13-16-34)14-17-35/h4-7,18,21-23,35H,8-17,19-20H2,1-3H3,(H,31,36)(H,32,37).
What are the key properties of tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 524.71 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56679719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).