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

C21H29N3O — CID 171156064

IUPAC(3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(CC3CCC3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C21H29N3O/c1-14-22-18-7-2-3-8-19(18)24(14)20-9-16-12-23(11-15-5-4-6-15)13-17(16)10-21(20)25/h2-3,7-8,15-17,20-21,25H,4-6,9-13H2,1H3/t16-,17+,20-,21-/m0/s1
InChIKeyWTWWGWPRFNOZPY-JWWGGVBKSA-N
MW339.48 g/mol
LogP3.39
Rot. Bonds3

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

(3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 171156064) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID171156064
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(CC3CCC3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C21H29N3O/c1-14-22-18-7-2-3-8-19(18)24(14)20-9-16-12-23(11-15-5-4-6-15)13-17(16)10-21(20)25/h2-3,7-8,15-17,20-21,25H,4-6,9-13H2,1H3/t16-,17+,20-,21-/m0/s1
InChIKeyWTWWGWPRFNOZPY-JWWGGVBKSA-N
XLogP3.39
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 171156064) is (3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(CC3CCC3)C[C@H]2C[C@@H]1O.
What is the InChIKey of (3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is WTWWGWPRFNOZPY-JWWGGVBKSA-N. The full InChI is InChI=1S/C21H29N3O/c1-14-22-18-7-2-3-8-19(18)24(14)20-9-16-12-23(11-15-5-4-6-15)13-17(16)10-21(20)25/h2-3,7-8,15-17,20-21,25H,4-6,9-13H2,1H3/t16-,17+,20-,21-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 339.48 g/mol, XLogP of 3.39, 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-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 171156064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).