About tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 90460207) has the molecular formula C25H44N4O3
and a molecular weight of 448.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate |
|---|
| PubChem CID | 90460207 |
|---|
| Molecular Formula | C25H44N4O3 |
|---|
| Molecular Weight | 448.65 g/mol |
|---|
| Exact Mass | 448.34 |
|---|
| IUPAC Name | tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate |
|---|
| SMILES | CN(CCN(C)C(=O)OC(C)(C)C)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2 |
|---|
| InChI | InChI=1S/C25H44N4O3/c1-23(2,3)32-22(30)28(7)14-13-27(6)16-20-15-26-29(8)21(20)19-9-11-25(12-10-19)17-24(4,5)18-31-25/h15,19H,9-14,16-18H2,1-8H3 |
|---|
| InChIKey | QINKJORYIBDCKA-UHFFFAOYSA-N |
|---|
| XLogP | 4.56 |
|---|
| TPSA | 59.83 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 448.65 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 90460207) is tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is QINKJORYIBDCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O3/c1-23(2,3)32-22(30)28(7)14-13-27(6)16-20-15-26-29(8)21(20)19-9-11-25(12-10-19)17-24(4,5)18-31-25/h15,19H,9-14,16-18H2,1-8H3.
What are the key properties of tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 448.65 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 90460207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).