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

C21H34N4O3 — CID 154812851

IUPAC2-[[(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
SMILESCc1cnn([C@H]2C[C@H]3CN(C4CCOCC4)C[C@H]3C[C@@H]2OCC(=O)N(C)C)c1
InChIInChI=1S/C21H34N4O3/c1-15-10-22-25(11-15)19-8-16-12-24(18-4-6-27-7-5-18)13-17(16)9-20(19)28-14-21(26)23(2)3/h10-11,16-20H,4-9,12-14H2,1-3H3/t16-,17+,19-,20-/m0/s1
InChIKeyLKDWJADIFUJOQQ-HNJRGHQBSA-N
MW390.53 g/mol
LogP1.73
Rot. Bonds5

About 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

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 (PubChem CID 154812851) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID154812851
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name2-[[(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
SMILESCc1cnn([C@H]2C[C@H]3CN(C4CCOCC4)C[C@H]3C[C@@H]2OCC(=O)N(C)C)c1
InChIInChI=1S/C21H34N4O3/c1-15-10-22-25(11-15)19-8-16-12-24(18-4-6-27-7-5-18)13-17(16)9-20(19)28-14-21(26)23(2)3/h10-11,16-20H,4-9,12-14H2,1-3H3/t16-,17+,19-,20-/m0/s1
InChIKeyLKDWJADIFUJOQQ-HNJRGHQBSA-N
XLogP1.73
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[[(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
(3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154812888
(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)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
CID 154812918
ethane;4-methyl-1-(oxolan-3-yl)pyrazole
CID 143510060
4-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]morpholine
CID 126947279
3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexane
CID 142298599
(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124940394
2-[[(3R,3aR,7aS)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 133142435
4-(4-methylpyrazol-1-yl)oxolan-3-ol
CID 126850251

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnn([C@H]2C[C@H]3CN(C4CCOCC4)C[C@H]3C[C@@H]2OCC(=O)N(C)C)c1.
What is the InChIKey of 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?
The InChIKey is LKDWJADIFUJOQQ-HNJRGHQBSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-15-10-22-25(11-15)19-8-16-12-24(18-4-6-27-7-5-18)13-17(16)9-20(19)28-14-21(26)23(2)3/h10-11,16-20H,4-9,12-14H2,1-3H3/t16-,17+,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154812851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).