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

C22H27N3O4 — CID 172666411

IUPAC2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(c3nc(C)ccc3C(N)=O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C22H27N3O4/c1-13-7-8-16(21(23)27)22(24-13)25-11-14-9-17(26)20(10-15(14)12-25)29-19-6-4-3-5-18(19)28-2/h3-8,14-15,17,20,26H,9-12H2,1-2H3,(H2,23,27)/t14-,15+,17+,20+/m0/s1
InChIKeyLUEBNWNMGKHKAH-DKYLXPRQSA-N
MW397.48 g/mol
LogP2.15
Rot. Bonds5

About 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

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 (PubChem CID 172666411) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyridine-3-carboxamide
PubChem CID172666411
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(c3nc(C)ccc3C(N)=O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C22H27N3O4/c1-13-7-8-16(21(23)27)22(24-13)25-11-14-9-17(26)20(10-15(14)12-25)29-19-6-4-3-5-18(19)28-2/h3-8,14-15,17,20,26H,9-12H2,1-2H3,(H2,23,27)/t14-,15+,17+,20+/m0/s1
InChIKeyLUEBNWNMGKHKAH-DKYLXPRQSA-N
XLogP2.15
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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)-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)-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
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
[(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
[(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
2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide
CID 103533673
6-methyl-2-[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 166617675
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1O[C@@H]1C[C@@H]2CN(c3nc(C)ccc3C(N)=O)C[C@@H]2C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is LUEBNWNMGKHKAH-DKYLXPRQSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-7-8-16(21(23)27)22(24-13)25-11-14-9-17(26)20(10-15(14)12-25)29-19-6-4-3-5-18(19)28-2/h3-8,14-15,17,20,26H,9-12H2,1-2H3,(H2,23,27)/t14-,15+,17+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 397.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172666411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).