tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C29H48N4O4 — CID 90460338

IUPACtert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C29H48N4O4/c1-27(2,3)37-26(34)32(7)16-15-31(6)18-23-19-33(24-10-8-9-17-35-24)30-25(23)22-11-13-29(14-12-22)20-28(4,5)21-36-29/h11,19,24H,8-10,12-18,20-21H2,1-7H3
InChIKeyMUDNPWZVEWQMAW-UHFFFAOYSA-N
MW516.73 g/mol
LogP5.63
Rot. Bonds7

About tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 90460338) has the molecular formula C29H48N4O4 and a molecular weight of 516.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID90460338
Molecular FormulaC29H48N4O4
Molecular Weight516.73 g/mol
Exact Mass516.37
IUPAC Nametert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C29H48N4O4/c1-27(2,3)37-26(34)32(7)16-15-31(6)18-23-19-33(24-10-8-9-17-35-24)30-25(23)22-11-13-29(14-12-22)20-28(4,5)21-36-29/h11,19,24H,8-10,12-18,20-21H2,1-7H3
InChIKeyMUDNPWZVEWQMAW-UHFFFAOYSA-N
XLogP5.63
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 118963120
tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 118971577
methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate
CID 140813872
tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58486612
tert-butyl 4-[4-(ethylperoxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 88897475
2-[[3-[10-[Tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-7-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 90460070
tert-butyl N-(2-[[(5-[3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl]-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]ethyl)-N-methylcarbamate
CID 90460207
2-[[3-(3,3-Dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 90460258
tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 90460335
(R/S) tert-butyl N-(2-[[(3-[1,4-dioxaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)-1H-pyrazol-4-yl)methyl](methyl)amino]ethyl)-N-methylcarbamate
CID 90460337
tert-butyl N-(2-{[(3-{10-[(tert-butyldimethylsilyl)oxy]spiro[4.5]decan-7-yl}-1-(oxan-2-yl)-1H-pyrazol-4-yl)methyl](methyl)amino}ethyl)-N-methylcarbamate
CID 90460373
tert-butyl N-{2-[({3-[(3R)-3-[(tert-butyldimethylsilyl)oxy]-4,4-dimethylcyclohex-1-en-1-yl]-1-(oxan-2-yl)-1H-pyrazol-4-yl}methyl)(methyl)amino]ethyl}-N-methylcarbamate
CID 90460396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 90460338) is tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is MUDNPWZVEWQMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O4/c1-27(2,3)37-26(34)32(7)16-15-31(6)18-23-19-33(24-10-8-9-17-35-24)30-25(23)22-11-13-29(14-12-22)20-28(4,5)21-36-29/h11,19,24H,8-10,12-18,20-21H2,1-7H3.
What are the key properties of tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 516.73 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 90460338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).