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

C19H32N4O2 — CID 154812850

IUPAC2-[[(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
SMILESCc1cnn([C@H]2C[C@H]3CN(C(C)C)C[C@H]3C[C@@H]2OCC(=O)N(C)C)c1
InChIInChI=1S/C19H32N4O2/c1-13(2)22-10-15-6-17(23-9-14(3)8-20-23)18(7-16(15)11-22)25-12-19(24)21(4)5/h8-9,13,15-18H,6-7,10-12H2,1-5H3/t15-,16+,17-,18-/m0/s1
InChIKeyZZGYCJPUWDOHSQ-MHORFTMASA-N
MW348.49 g/mol
LogP1.96
Rot. Bonds5

About 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

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 (PubChem CID 154812850) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID154812850
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name2-[[(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
SMILESCc1cnn([C@H]2C[C@H]3CN(C(C)C)C[C@H]3C[C@@H]2OCC(=O)N(C)C)c1
InChIInChI=1S/C19H32N4O2/c1-13(2)22-10-15-6-17(23-9-14(3)8-20-23)18(7-16(15)11-22)25-12-19(24)21(4)5/h8-9,13,15-18H,6-7,10-12H2,1-5H3/t15-,16+,17-,18-/m0/s1
InChIKeyZZGYCJPUWDOHSQ-MHORFTMASA-N
XLogP1.96
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(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)-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
5-(4-methylpyrazol-1-yl)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 177116534
N,N-dimethyl-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyacetamide
CID 59988887
(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812976
(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
ethyl (2R)-2-(4-methylpyrazol-1-yl)propanoate
CID 7017156
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 176503502
ethyl 2-(4-methylpyrazol-1-yl)pentanoate
CID 83037654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnn([C@H]2C[C@H]3CN(C(C)C)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-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is ZZGYCJPUWDOHSQ-MHORFTMASA-N. The full InChI is InChI=1S/C19H32N4O2/c1-13(2)22-10-15-6-17(23-9-14(3)8-20-23)18(7-16(15)11-22)25-12-19(24)21(4)5/h8-9,13,15-18H,6-7,10-12H2,1-5H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 348.49 g/mol, XLogP of 1.96, 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)-6-(4-methylpyrazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 154812850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).