About tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 66958564) has the molecular formula C27H38N4O5
and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| PubChem CID | 66958564 |
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| Molecular Formula | C27H38N4O5 |
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| Molecular Weight | 498.62 g/mol |
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| Exact Mass | 498.28 |
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| IUPAC Name | tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| SMILES | CCCn1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3ccccc3c2c1CCCCO |
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| InChI | InChI=1S/C27H38N4O5/c1-8-16-30-20(15-11-12-17-32)21-18-13-9-10-14-19(18)28-23(22(21)29-30)31(24(33)35-26(2,3)4)25(34)36-27(5,6)7/h9-10,13-14,32H,8,11-12,15-17H2,1-7H3 |
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| InChIKey | GUWBMZCTGVJEEZ-UHFFFAOYSA-N |
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| XLogP | 5.99 |
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| TPSA | 106.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.62 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 66958564) is tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCCn1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3ccccc3c2c1CCCCO.
What is the InChIKey of tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is GUWBMZCTGVJEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-8-16-30-20(15-11-12-17-32)21-18-13-9-10-14-19(18)28-23(22(21)29-30)31(24(33)35-26(2,3)4)25(34)36-27(5,6)7/h9-10,13-14,32H,8,11-12,15-17H2,1-7H3.
What are the key properties of tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 498.62 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-hydroxybutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 66958564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).