2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide

C21H34N4O2 — CID 154813062

IUPAC2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1C[C@@H]2CN(C3CCCCC3)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C21H34N4O2/c1-23(2)21(26)15-27-20-12-17-14-24(18-7-4-3-5-8-18)13-16(17)11-19(20)25-10-6-9-22-25/h6,9-10,16-20H,3-5,7-8,11-15H2,1-2H3/t16-,17+,19-,20-/m0/s1
InChIKeyVSAXBQPRHWJYAJ-HNJRGHQBSA-N
MW374.53 g/mol
LogP2.57
Rot. Bonds5

About 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide

2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide (PubChem CID 154813062) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
PubChem CID154813062
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1C[C@@H]2CN(C3CCCCC3)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C21H34N4O2/c1-23(2)21(26)15-27-20-12-17-14-24(18-7-4-3-5-8-18)13-16(17)11-19(20)25-10-6-9-22-25/h6,9-10,16-20H,3-5,7-8,11-15H2,1-2H3/t16-,17+,19-,20-/m0/s1
InChIKeyVSAXBQPRHWJYAJ-HNJRGHQBSA-N
XLogP2.57
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide with MolForge

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Related Compounds

(3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813065
(3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 154813019
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(oxan-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812851
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812850
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812896
2-[[(4S)-2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide
CID 124811584
2-cyclohexyloxy-N,N-dimethylacetamide
CID 89427272
1-(1-cyclobutylazetidin-3-yl)pyrazole
CID 131134144
(3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813071
(3aS,5S,6S,7aR)-2-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155861
1-cyclopentylpyrazole
CID 10844435
3-cyclohexyl-3-azabicyclo[3.1.0]hexane
CID 142330158

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide (CID 154813062) is 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)CO[C@H]1C[C@@H]2CN(C3CCCCC3)C[C@@H]2C[C@@H]1n1cccn1.
What is the InChIKey of 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is VSAXBQPRHWJYAJ-HNJRGHQBSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-23(2)21(26)15-27-20-12-17-14-24(18-7-4-3-5-8-18)13-16(17)11-19(20)25-10-6-9-22-25/h6,9-10,16-20H,3-5,7-8,11-15H2,1-2H3/t16-,17+,19-,20-/m0/s1.
What are the key properties of 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 374.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 154813062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).