[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone

C22H25NO3 — CID 86286591

IUPAC[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
SMILESCc1cccc(-c2ccccc2C(=O)N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C22H25NO3/c1-14-5-4-6-15(9-14)18-7-2-3-8-19(18)22(26)23-12-16-10-20(24)21(25)11-17(16)13-23/h2-9,16-17,20-21,24-25H,10-13H2,1H3/t16-,17+,20+,21-
InChIKeyNNKVZIKNTCQWMG-BTYSMDAFSA-N
MW351.45 g/mol
LogP2.87
Rot. Bonds2

About [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone

[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone (PubChem CID 86286591) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
PubChem CID86286591
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
SMILESCc1cccc(-c2ccccc2C(=O)N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C22H25NO3/c1-14-5-4-6-15(9-14)18-7-2-3-8-19(18)22(26)23-12-16-10-20(24)21(25)11-17(16)13-23/h2-9,16-17,20-21,24-25H,10-13H2,1H3/t16-,17+,20+,21-
InChIKeyNNKVZIKNTCQWMG-BTYSMDAFSA-N
XLogP2.87
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone with MolForge

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Related Compounds

[2-(3-methylphenyl)phenyl]-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 91786244
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116901
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 135120241
[2-(6-methyl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116353
(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-[2-(3-methylphenyl)phenyl]methanone
CID 138385530
[2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116715
[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 164699427
3-methyl-8-[2-(3-methylphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70740003
2-bromo-1-[2-(3-methylphenyl)phenyl]ethanone
CID 87884829
(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone
CID 156607712
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 56918819
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 172673778

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone?
The IUPAC name of [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone (CID 86286591) is [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone?
The canonical SMILES for [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone is Cc1cccc(-c2ccccc2C(=O)N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)c1.
What is the InChIKey of [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone?
The InChIKey is NNKVZIKNTCQWMG-BTYSMDAFSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14-5-4-6-15(9-14)18-7-2-3-8-19(18)22(26)23-12-16-10-20(24)21(25)11-17(16)13-23/h2-9,16-17,20-21,24-25H,10-13H2,1H3/t16-,17+,20+,21-.
What are the key properties of [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone?
[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone has a molecular weight of 351.45 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone is sourced from PubChem (CID 86286591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).