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

C20H30N6O2 — CID 154813088

IUPAC2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-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(Cc3nccn3C)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C20H30N6O2/c1-23(2)20(27)14-28-18-10-16-12-25(13-19-21-6-8-24(19)3)11-15(16)9-17(18)26-7-4-5-22-26/h4-8,15-18H,9-14H2,1-3H3/t15-,16+,17-,18-/m0/s1
InChIKeyCGUMSSGWALLRTO-MHORFTMASA-N
MW386.50 g/mol
LogP1.17
Rot. Bonds6

About 2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-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-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide (PubChem CID 154813088) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-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-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
PubChem CID154813088
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-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(Cc3nccn3C)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C20H30N6O2/c1-23(2)20(27)14-28-18-10-16-12-25(13-19-21-6-8-24(19)3)11-15(16)9-17(18)26-7-4-5-22-26/h4-8,15-18H,9-14H2,1-3H3/t15-,16+,17-,18-/m0/s1
InChIKeyCGUMSSGWALLRTO-MHORFTMASA-N
XLogP1.17
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-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

2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812892
2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812904
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812931
(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812955
(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154813001
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813109
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813120
(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813133
(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-5-methoxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813144
(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154813180
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 171155867
(3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155911

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-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-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide (CID 154813088) is 2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-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-[(1-methylimidazol-2-yl)methyl]-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-[(1-methylimidazol-2-yl)methyl]-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(Cc3nccn3C)C[C@@H]2C[C@@H]1n1cccn1.
What is the InChIKey of 2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is CGUMSSGWALLRTO-MHORFTMASA-N. The full InChI is InChI=1S/C20H30N6O2/c1-23(2)20(27)14-28-18-10-16-12-25(13-19-21-6-8-24(19)3)11-15(16)9-17(18)26-7-4-5-22-26/h4-8,15-18H,9-14H2,1-3H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of 2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-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-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 386.50 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 154813088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).