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

C21H34N4O3 — CID 90460688

IUPAC2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C)nc1C1=CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C21H34N4O3/c1-20(2)14-21(28-15-20)8-6-16(7-9-21)18-17(13-25(5)22-18)12-23(3)10-11-24(4)19(26)27/h6,13H,7-12,14-15H2,1-5H3,(H,26,27)
InChIKeyHTWNMGGAFSSBJY-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.21
Rot. Bonds6

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

2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 90460688) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazol-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-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID90460688
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C)nc1C1=CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C21H34N4O3/c1-20(2)14-21(28-15-20)8-6-16(7-9-21)18-17(13-25(5)22-18)12-23(3)10-11-24(4)19(26)27/h6,13H,7-12,14-15H2,1-5H3,(H,26,27)
InChIKeyHTWNMGGAFSSBJY-UHFFFAOYSA-N
XLogP3.21
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid 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 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazol-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-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 90460688) is 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1cn(C)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-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is HTWNMGGAFSSBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-20(2)14-21(28-15-20)8-6-16(7-9-21)18-17(13-25(5)22-18)12-23(3)10-11-24(4)19(26)27/h6,13H,7-12,14-15H2,1-5H3,(H,26,27).
What are the key properties of 2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
2-[[3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 390.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 90460688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).