1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone

C22H24N4O2 — CID 172663529

IUPAC1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@H]2C[C@@H](n3cnc4ccccc43)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H24N4O2/c27-21-10-16-13-25(22(28)11-17-5-3-4-8-23-17)12-15(16)9-20(21)26-14-24-18-6-1-2-7-19(18)26/h1-8,14-16,20-21,27H,9-13H2/t15-,16+,20-,21-/m1/s1
InChIKeyWTOJMJDZBBNTFF-VAKZPMALSA-N
MW376.46 g/mol
LogP2.44
Rot. Bonds3

About 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone

1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone (PubChem CID 172663529) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone
PubChem CID172663529
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@H]2C[C@@H](n3cnc4ccccc43)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H24N4O2/c27-21-10-16-13-25(22(28)11-17-5-3-4-8-23-17)12-15(16)9-20(21)26-14-24-18-6-1-2-7-19(18)26/h1-8,14-16,20-21,27H,9-13H2/t15-,16+,20-,21-/m1/s1
InChIKeyWTOJMJDZBBNTFF-VAKZPMALSA-N
XLogP2.44
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 172656044
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 172671156
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrimidin-4-ylmethanone
CID 172658322
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 172670343
1-[3-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]-6-methylpyridin-2-one
CID 172657137
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-ethylpyrazol-3-yl)methanone
CID 172673819
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 172669738
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(cyclobutylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172663488
1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone
CID 97457942
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172658925

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone (CID 172663529) is 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1C[C@H]2C[C@@H](n3cnc4ccccc43)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone?
The InChIKey is WTOJMJDZBBNTFF-VAKZPMALSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-21-10-16-13-25(22(28)11-17-5-3-4-8-23-17)12-15(16)9-20(21)26-14-24-18-6-1-2-7-19(18)26/h1-8,14-16,20-21,27H,9-13H2/t15-,16+,20-,21-/m1/s1.
What are the key properties of 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone?
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone has a molecular weight of 376.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 172663529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).