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

C21H27N3O — CID 171155950

IUPAC(3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@H]1C[C@@H]2CN(C3CCC3)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1
InChIInChI=1S/C21H27N3O/c25-20-12-17-14-23(18-7-4-8-18)13-16(17)11-19(20)24-10-9-22-21(24)15-5-2-1-3-6-15/h1-3,5-6,9-10,16-20,25H,4,7-8,11-14H2/t16-,17+,19-,20-/m0/s1
InChIKeyFIPDVAKIVMOSDE-HNJRGHQBSA-N
MW337.47 g/mol
LogP3.35
Rot. Bonds3

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

(3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 171155950) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID171155950
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@H]1C[C@@H]2CN(C3CCC3)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1
InChIInChI=1S/C21H27N3O/c25-20-12-17-14-23(18-7-4-8-18)13-16(17)11-19(20)24-10-9-22-21(24)15-5-2-1-3-6-15/h1-3,5-6,9-10,16-20,25H,4,7-8,11-14H2/t16-,17+,19-,20-/m0/s1
InChIKeyFIPDVAKIVMOSDE-HNJRGHQBSA-N
XLogP3.35
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-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)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155945
(3aS,5S,6S,7aR)-2-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155861
2-(2-phenylimidazol-1-yl)cycloheptan-1-amine
CID 61070661
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
2,2-dimethyl-6-(2-phenylimidazol-1-yl)cyclohexan-1-amine
CID 79828564
[2-(2-phenylimidazol-1-yl)cycloheptyl]methanamine
CID 61070468
(3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155917
trans-(1R,2R)-2-(2-pyridin-3-ylimidazol-1-yl)cyclohexan-1-ol
CID 133264534
9-[4-(1-cyclohexylimidazol-2-yl)phenyl]carbazole
CID 140799922
2-(3-iodophenyl)-1-(3-methylcyclohexyl)imidazole
CID 79787135
cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid
CID 154919518
4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
CID 10612456

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 171155950) is (3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@H]1C[C@@H]2CN(C3CCC3)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is FIPDVAKIVMOSDE-HNJRGHQBSA-N. The full InChI is InChI=1S/C21H27N3O/c25-20-12-17-14-23(18-7-4-8-18)13-16(17)11-19(20)24-10-9-22-21(24)15-5-2-1-3-6-15/h1-3,5-6,9-10,16-20,25H,4,7-8,11-14H2/t16-,17+,19-,20-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 337.47 g/mol, XLogP of 3.35, 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-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 171155950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).