(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C26H30N2O4 — CID 172657465

IUPAC(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3cc(-c4ccc(C)cc4)no3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C26H30N2O4/c1-17-7-9-18(10-8-17)22-13-21(32-27-22)16-28-14-19-11-23(29)26(12-20(19)15-28)31-25-6-4-3-5-24(25)30-2/h3-10,13,19-20,23,26,29H,11-12,14-16H2,1-2H3/t19-,20+,23+,26+/m0/s1
InChIKeyKOPOBFCQVCJDNU-XOKJFZFGSA-N
MW434.54 g/mol
LogP4.31
Rot. Bonds6

About (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172657465) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172657465
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3cc(-c4ccc(C)cc4)no3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C26H30N2O4/c1-17-7-9-18(10-8-17)22-13-21(32-27-22)16-28-14-19-11-23(29)26(12-20(19)15-28)31-25-6-4-3-5-24(25)30-2/h3-10,13,19-20,23,26,29H,11-12,14-16H2,1-2H3/t19-,20+,23+,26+/m0/s1
InChIKeyKOPOBFCQVCJDNU-XOKJFZFGSA-N
XLogP4.31
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503241
(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172911221
(1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70746644
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172662180
[(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759955
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
[1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62372265
[(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]-(1,3-benzoxazol-2-yl)methanone
CID 172657396
N-methyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-amine
CID 81493074
3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole
CID 65449393
3-(4-methylphenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 43348712

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172657465) is (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3cc(-c4ccc(C)cc4)no3)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is KOPOBFCQVCJDNU-XOKJFZFGSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-17-7-9-18(10-8-17)22-13-21(32-27-22)16-28-14-19-11-23(29)26(12-20(19)15-28)31-25-6-4-3-5-24(25)30-2/h3-10,13,19-20,23,26,29H,11-12,14-16H2,1-2H3/t19-,20+,23+,26+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 434.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172657465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).