(3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C21H27N5O — CID 171156043

IUPAC(3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccnn3C)C[C@H]2C[C@@H]1O
InChIInChI=1S/C21H27N5O/c1-14-23-18-5-3-4-6-19(18)26(14)20-9-15-11-25(12-16(15)10-21(20)27)13-17-7-8-22-24(17)2/h3-8,15-16,20-21,27H,9-13H2,1-2H3/t15-,16+,20-,21-/m0/s1
InChIKeyAEUZBEJLNSFZOW-GQSCTRQFSA-N
MW365.48 g/mol
LogP2.52
Rot. Bonds3

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

(3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 171156043) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID171156043
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccnn3C)C[C@H]2C[C@@H]1O
InChIInChI=1S/C21H27N5O/c1-14-23-18-5-3-4-6-19(18)26(14)20-9-15-11-25(12-16(15)10-21(20)27)13-17-7-8-22-24(17)2/h3-8,15-16,20-21,27H,9-13H2,1-2H3/t15-,16+,20-,21-/m0/s1
InChIKeyAEUZBEJLNSFZOW-GQSCTRQFSA-N
XLogP2.52
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171156064
1-[(3aR,5S,6S,7aS)-2-(pyridin-2-ylmethyl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156082
1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156112
1-[(3aR,5S,6S,7aS)-6-pyridin-2-yloxy-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156072
1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156032
1-[(3aR,5S,6S,7aS)-2-[(3-fluorophenyl)methyl]-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156083
(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-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one
CID 175643050
(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
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664783
2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile
CID 172658120
1-[(1R,2R)-2-fluorocyclopentyl]-2-methylbenzimidazole
CID 126847861

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 171156043) is (3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccnn3C)C[C@H]2C[C@@H]1O.
What is the InChIKey of (3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is AEUZBEJLNSFZOW-GQSCTRQFSA-N. The full InChI is InChI=1S/C21H27N5O/c1-14-23-18-5-3-4-6-19(18)26(14)20-9-15-11-25(12-16(15)10-21(20)27)13-17-7-8-22-24(17)2/h3-8,15-16,20-21,27H,9-13H2,1-2H3/t15-,16+,20-,21-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 365.48 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 171156043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).