(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C22H26N4O3 — CID 172671084

IUPAC(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(c3ncnc4c3ccn4C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C22H26N4O3/c1-25-8-7-16-21(25)23-13-24-22(16)26-11-14-9-17(27)20(10-15(14)12-26)29-19-6-4-3-5-18(19)28-2/h3-8,13-15,17,20,27H,9-12H2,1-2H3/t14-,15+,17+,20+/m0/s1
InChIKeyCJLDLUJQXNKWHD-DKYLXPRQSA-N
MW394.48 g/mol
LogP2.63
Rot. Bonds4

About (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172671084) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172671084
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(c3ncnc4c3ccn4C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C22H26N4O3/c1-25-8-7-16-21(25)23-13-24-22(16)26-11-14-9-17(27)20(10-15(14)12-26)29-19-6-4-3-5-18(19)28-2/h3-8,13-15,17,20,27H,9-12H2,1-2H3/t14-,15+,17+,20+/m0/s1
InChIKeyCJLDLUJQXNKWHD-DKYLXPRQSA-N
XLogP2.63
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
(3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668524
4-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methylpyrrolo[2,3-d]pyrimidine
CID 110874996
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
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
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 172655749
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
[(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)-2-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655345
4-[3-(difluoromethyl)azetidin-1-yl]-7-methylpyrrolo[2,3-d]pyrimidine
CID 171994855
7-methyl-4-(4-phenylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine
CID 110874977
N-(2-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110875105

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172671084) is (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-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-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1ccccc1O[C@@H]1C[C@@H]2CN(c3ncnc4c3ccn4C)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is CJLDLUJQXNKWHD-DKYLXPRQSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-25-8-7-16-21(25)23-13-24-22(16)26-11-14-9-17(27)20(10-15(14)12-26)29-19-6-4-3-5-18(19)28-2/h3-8,13-15,17,20,27H,9-12H2,1-2H3/t14-,15+,17+,20+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 394.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172671084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).