2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

C25H40N4O4 — CID 90460902

IUPAC2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1=CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C25H40N4O4/c1-24(2)17-25(33-18-24)10-8-19(9-11-25)22-20(15-27(3)12-13-28(4)23(30)31)16-29(26-22)21-7-5-6-14-32-21/h8,16,21H,5-7,9-15,17-18H2,1-4H3,(H,30,31)
InChIKeyWNRYZOFUDNSOLD-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.38
Rot. Bonds7

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

2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 90460902) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID90460902
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1=CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C25H40N4O4/c1-24(2)17-25(33-18-24)10-8-19(9-11-25)22-20(15-27(3)12-13-28(4)23(30)31)16-29(26-22)21-7-5-6-14-32-21/h8,16,21H,5-7,9-15,17-18H2,1-4H3,(H,30,31)
InChIKeyWNRYZOFUDNSOLD-UHFFFAOYSA-N
XLogP4.38
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

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-(hydroxymethyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 66897706
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-[3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)-1H-pyrazol-4-yl)methyl](methyl)amino]ethyl)-N-methylcarbamate
CID 90460338

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 90460902) is 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1=CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is WNRYZOFUDNSOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-24(2)17-25(33-18-24)10-8-19(9-11-25)22-20(15-27(3)12-13-28(4)23(30)31)16-29(26-22)21-7-5-6-14-32-21/h8,16,21H,5-7,9-15,17-18H2,1-4H3,(H,30,31).
What are the key properties of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 460.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 90460902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).