[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone

C23H24N2O5 — CID 172657396

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(C(=O)c3nc4ccccc4o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C23H24N2O5/c1-28-19-8-4-5-9-20(19)29-21-11-15-13-25(12-14(15)10-17(21)26)23(27)22-24-16-6-2-3-7-18(16)30-22/h2-9,14-15,17,21,26H,10-13H2,1H3/t14-,15+,17+,21+/m0/s1
InChIKeyAZJPBIUUTHMFAE-GYQJYAJYSA-N
MW408.45 g/mol
LogP3.13
Rot. Bonds4

About [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone (PubChem CID 172657396) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone
PubChem CID172657396
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(C(=O)c3nc4ccccc4o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C23H24N2O5/c1-28-19-8-4-5-9-20(19)29-21-11-15-13-25(12-14(15)10-17(21)26)23(27)22-24-16-6-2-3-7-18(16)30-22/h2-9,14-15,17,21,26H,10-13H2,1H3/t14-,15+,17+,21+/m0/s1
InChIKeyAZJPBIUUTHMFAE-GYQJYAJYSA-N
XLogP3.13
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)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

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone
CID 172665507
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-benzimidazol-2-yl)methanone
CID 172665087
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 172658598
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
CID 172658719
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,7-dimethylindol-2-yl)methanone
CID 172673171
[(3aS,5R,6R,7aR)-5-(2,3-dimethoxyphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone
CID 176500300
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyridine-3-carboxamide
CID 172666411
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-methylphenyl]methanone;hydrochloride
CID 172913231
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 175642667
methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
CID 172670668
(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641623
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methoxyphenoxy)ethanone
CID 172665682

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone (CID 172657396) is [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone is COc1ccccc1O[C@@H]1C[C@@H]2CN(C(=O)c3nc4ccccc4o3)C[C@@H]2C[C@H]1O.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone?
The InChIKey is AZJPBIUUTHMFAE-GYQJYAJYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-28-19-8-4-5-9-20(19)29-21-11-15-13-25(12-14(15)10-17(21)26)23(27)22-24-16-6-2-3-7-18(16)30-22/h2-9,14-15,17,21,26H,10-13H2,1H3/t14-,15+,17+,21+/m0/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone has a molecular weight of 408.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone is sourced from PubChem (CID 172657396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).