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

C18H29N3O — CID 171155861

IUPAC(3aS,5S,6S,7aR)-2-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nccn1[C@H]1C[C@H]2CN(C3CCCCC3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C18H29N3O/c1-13-19-7-8-21(13)17-9-14-11-20(12-15(14)10-18(17)22)16-5-3-2-4-6-16/h7-8,14-18,22H,2-6,9-12H2,1H3/t14-,15+,17-,18-/m0/s1
InChIKeyVUQHIKSKBIPUHZ-MVJTYMMSSA-N
MW303.45 g/mol
LogP2.77
Rot. Bonds2

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

(3aS,5S,6S,7aR)-2-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 171155861) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-cyclohexyl-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-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID171155861
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(3aS,5S,6S,7aR)-2-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nccn1[C@H]1C[C@H]2CN(C3CCCCC3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C18H29N3O/c1-13-19-7-8-21(13)17-9-14-11-20(12-15(14)10-18(17)22)16-5-3-2-4-6-16/h7-8,14-18,22H,2-6,9-12H2,1H3/t14-,15+,17-,18-/m0/s1
InChIKeyVUQHIKSKBIPUHZ-MVJTYMMSSA-N
XLogP2.77
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
(3aS,5S,6S,7aR)-2-cyclobutyl-6-(2-phenylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155950
(1S)-2-(2-methylimidazol-1-yl)cyclohexan-1-ol
CID 126846257
(3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155917
3-cyclohexyl-3-azabicyclo[3.1.0]hexane
CID 142330158
(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
(1R,2R,5R)-2-amino-5-(2-methylimidazol-1-yl)cyclopentan-1-ol
CID 175662595
[3-(2-methylimidazol-1-yl)cyclohexyl]methanol
CID 174383256
[2-(2-methylimidazol-1-yl)cyclopropyl]methanol
CID 130710634
1-(1-cyclohexylimidazol-2-yl)ethanol
CID 169132500
(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-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154812888

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-2-cyclohexyl-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-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 171155861) is (3aS,5S,6S,7aR)-2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1nccn1[C@H]1C[C@H]2CN(C3CCCCC3)C[C@H]2C[C@@H]1O.
What is the InChIKey of (3aS,5S,6S,7aR)-2-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is VUQHIKSKBIPUHZ-MVJTYMMSSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13-19-7-8-21(13)17-9-14-11-20(12-15(14)10-18(17)22)16-5-3-2-4-6-16/h7-8,14-18,22H,2-6,9-12H2,1H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-2-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 303.45 g/mol, XLogP of 2.77, 2 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-cyclohexyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 171155861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).