(3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C19H25N3O — CID 171155917

IUPAC(3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C19H25N3O/c1-14-20-7-8-22(14)18-9-16-12-21(13-17(16)10-19(18)23)11-15-5-3-2-4-6-15/h2-8,16-19,23H,9-13H2,1H3/t16-,17+,18-,19-/m0/s1
InChIKeyGMCZCGXJTKRAHO-RDGPPVDQSA-N
MW311.43 g/mol
LogP2.64
Rot. Bonds3

About (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 171155917) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID171155917
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name(3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C19H25N3O/c1-14-20-7-8-22(14)18-9-16-12-21(13-17(16)10-19(18)23)11-15-5-3-2-4-6-15/h2-8,16-19,23H,9-13H2,1H3/t16-,17+,18-,19-/m0/s1
InChIKeyGMCZCGXJTKRAHO-RDGPPVDQSA-N
XLogP2.64
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aS,5S,6S,7aR)-2-[(3-methoxyphenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155925
(3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 171155900
(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-2-[(3-fluorophenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 171156176
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(3aS,5S,6S,7aR)-2-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155861
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-[3-(2-methylimidazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172659359
2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
CID 171156152
1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
CID 171155865
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155950

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 171155917) is (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@H]2C[C@@H]1O.
What is the InChIKey of (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is GMCZCGXJTKRAHO-RDGPPVDQSA-N. The full InChI is InChI=1S/C19H25N3O/c1-14-20-7-8-22(14)18-9-16-12-21(13-17(16)10-19(18)23)11-15-5-3-2-4-6-15/h2-8,16-19,23H,9-13H2,1H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 311.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 171155917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).