tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C48H86N8O6 — CID 145047921

IUPACtert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1ccnn1C1CCC(CC(C)(C)CO)CC1.CN(CCN(C)C(=O)OC(C)(C)C)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C24H42N4O3.C24H44N4O3/c1-22(2,3)31-21(29)27(7)15-14-26(6)16-20-10-13-25-28(20)19-8-11-24(12-9-19)17-23(4,5)18-30-24;1-23(2,3)31-22(30)27(7)15-14-26(6)17-21-12-13-25-28(21)20-10-8-19(9-11-20)16-24(4,5)18-29/h10,13,19H,8-9,11-12,14-18H2,1-7H3;12-13,19-20,29H,8-11,14-18H2,1-7H3
InChIKeyMUHRGCOCYWZOQS-UHFFFAOYSA-N
MW871.27 g/mol
LogP8.80
Rot. Bonds15

About tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 145047921) has the molecular formula C48H86N8O6 and a molecular weight of 871.27 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID145047921
Molecular FormulaC48H86N8O6
Molecular Weight871.27 g/mol
Exact Mass870.67
IUPAC Nametert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1ccnn1C1CCC(CC(C)(C)CO)CC1.CN(CCN(C)C(=O)OC(C)(C)C)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C24H42N4O3.C24H44N4O3/c1-22(2,3)31-21(29)27(7)15-14-26(6)16-20-10-13-25-28(20)19-8-11-24(12-9-19)17-23(4,5)18-30-24;1-23(2,3)31-22(30)27(7)15-14-26(6)17-21-12-13-25-28(21)20-10-8-19(9-11-20)16-24(4,5)18-29/h10,13,19H,8-9,11-12,14-18H2,1-7H3;12-13,19-20,29H,8-11,14-18H2,1-7H3
InChIKeyMUHRGCOCYWZOQS-UHFFFAOYSA-N
XLogP8.80
TPSA130.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.27
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 145047921) is tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1ccnn1C1CCC(CC(C)(C)CO)CC1.CN(CCN(C)C(=O)OC(C)(C)C)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is MUHRGCOCYWZOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O3.C24H44N4O3/c1-22(2,3)31-21(29)27(7)15-14-26(6)16-20-10-13-25-28(20)19-8-11-24(12-9-19)17-23(4,5)18-30-24;1-23(2,3)31-22(30)27(7)15-14-26(6)17-21-12-13-25-28(21)20-10-8-19(9-11-20)16-24(4,5)18-29/h10,13,19H,8-9,11-12,14-18H2,1-7H3;12-13,19-20,29H,8-11,14-18H2,1-7H3.
What are the key properties of tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 871.27 g/mol, XLogP of 8.80, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-[4-(3-hydroxy-2,2-dimethylpropyl)cyclohexyl]pyrazol-3-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 145047921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).