[(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

C25H28N4O3 — CID 172673778

IUPAC[(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
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H28N4O3/c1-28(2)21-12-17-14-29(15-18(17)13-22(21)30)25(31)20-11-7-6-10-19(20)24-26-23(27-32-24)16-8-4-3-5-9-16/h3-11,17-18,21-22,30H,12-15H2,1-2H3/t17-,18+,21-,22-/m1/s1
InChIKeyXIMWZJYZMGJKNK-GMQQQROESA-N
MW432.52 g/mol
LogP3.18
Rot. Bonds4

About [(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

[(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 (PubChem CID 172673778) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172673778
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name[(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
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H28N4O3/c1-28(2)21-12-17-14-29(15-18(17)13-22(21)30)25(31)20-11-7-6-10-19(20)24-26-23(27-32-24)16-8-4-3-5-9-16/h3-11,17-18,21-22,30H,12-15H2,1-2H3/t17-,18+,21-,22-/m1/s1
InChIKeyXIMWZJYZMGJKNK-GMQQQROESA-N
XLogP3.18
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 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

[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 46288581
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172666125
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 4293558
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
CID 172657248
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(2-phenylethoxy)phenyl]methanone
CID 172655427
(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 138382961
[(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
[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116349
[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 3445328
1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119791
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-2-methylphenyl)methanone;formic acid
CID 172910668
pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 5133126

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C)[C@@H]1C[C@@H]2CN(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)C[C@@H]2C[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is XIMWZJYZMGJKNK-GMQQQROESA-N. The full InChI is InChI=1S/C25H28N4O3/c1-28(2)21-12-17-14-29(15-18(17)13-22(21)30)25(31)20-11-7-6-10-19(20)24-26-23(27-32-24)16-8-4-3-5-9-16/h3-11,17-18,21-22,30H,12-15H2,1-2H3/t17-,18+,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 432.52 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172673778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).