[(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

C22H24N4O2 — CID 172669738

IUPAC[(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
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)cn1
InChIInChI=1S/C22H24N4O2/c1-14-6-7-15(10-23-14)22(28)25-11-16-8-20(21(27)9-17(16)12-25)26-13-24-18-4-2-3-5-19(18)26/h2-7,10,13,16-17,20-21,27H,8-9,11-12H2,1H3/t16-,17+,20-,21-/m1/s1
InChIKeyKIDUWOVRZRZKKT-HRQSHJORSA-N
MW376.46 g/mol
LogP2.82
Rot. Bonds2

About [(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

[(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 (PubChem CID 172669738) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172669738
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name[(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
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)cn1
InChIInChI=1S/C22H24N4O2/c1-14-6-7-15(10-23-14)22(28)25-11-16-8-20(21(27)9-17(16)12-25)26-13-24-18-4-2-3-5-19(18)26/h2-7,10,13,16-17,20-21,27H,8-9,11-12H2,1H3/t16-,17+,20-,21-/m1/s1
InChIKeyKIDUWOVRZRZKKT-HRQSHJORSA-N
XLogP2.82
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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]-(1,3-benzodioxol-4-yl)methanone
CID 172671502
[(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
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 172660099
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
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668360
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]-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
2-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide
CID 172655717
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(=O)N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)cn1.
What is the InChIKey of [(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?
The InChIKey is KIDUWOVRZRZKKT-HRQSHJORSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14-6-7-15(10-23-14)22(28)25-11-16-8-20(21(27)9-17(16)12-25)26-13-24-18-4-2-3-5-19(18)26/h2-7,10,13,16-17,20-21,27H,8-9,11-12H2,1H3/t16-,17+,20-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 376.46 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172669738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).