[(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

C23H28N2O6 — CID 176500300

IUPAC[(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
SMILESCOc1cnccc1C(=O)N1C[C@H]2C[C@@H](Oc3cccc(OC)c3OC)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H28N2O6/c1-28-18-5-4-6-19(22(18)30-3)31-20-10-15-13-25(12-14(15)9-17(20)26)23(27)16-7-8-24-11-21(16)29-2/h4-8,11,14-15,17,20,26H,9-10,12-13H2,1-3H3/t14-,15+,17+,20+/m0/s1
InChIKeyLUAYNYFEXWAQMG-DKYLXPRQSA-N
MW428.49 g/mol
LogP2.40
Rot. Bonds6

About [(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

[(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 (PubChem CID 176500300) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176500300
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name[(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
SMILESCOc1cnccc1C(=O)N1C[C@H]2C[C@@H](Oc3cccc(OC)c3OC)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H28N2O6/c1-28-18-5-4-6-19(22(18)30-3)31-20-10-15-13-25(12-14(15)9-17(20)26)23(27)16-7-8-24-11-21(16)29-2/h4-8,11,14-15,17,20,26H,9-10,12-13H2,1-3H3/t14-,15+,17+,20+/m0/s1
InChIKeyLUAYNYFEXWAQMG-DKYLXPRQSA-N
XLogP2.40
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid
CID 172912824
(3,5-dimethylpiperazin-1-yl)-(3-methoxy-4-pyridinyl)methanone
CID 105064090
[(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,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691317
[(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
[(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
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172668134
(3-methoxy-4-pyridinyl)-morpholin-4-ylmethanone
CID 105063802
[(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
[(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
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105064486

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cnccc1C(=O)N1C[C@H]2C[C@@H](Oc3cccc(OC)c3OC)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is LUAYNYFEXWAQMG-DKYLXPRQSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-28-18-5-4-6-19(22(18)30-3)31-20-10-15-13-25(12-14(15)9-17(20)26)23(27)16-7-8-24-11-21(16)29-2/h4-8,11,14-15,17,20,26H,9-10,12-13H2,1-3H3/t14-,15+,17+,20+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 428.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176500300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).