[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone

C23H26N4O3 — CID 172660618

IUPAC[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)c4cccc5cn[nH]c45)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C23H26N4O3/c1-13-6-7-20(14(2)25-13)30-21-9-17-12-27(11-16(17)8-19(21)28)23(29)18-5-3-4-15-10-24-26-22(15)18/h3-7,10,16-17,19,21,28H,8-9,11-12H2,1-2H3,(H,24,26)/t16-,17+,19+,21+/m0/s1
InChIKeyALCXDKHHCKGSQD-GMLUQMLDSA-N
MW406.49 g/mol
LogP2.87
Rot. Bonds3

About [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone

[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone (PubChem CID 172660618) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone
PubChem CID172660618
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)c4cccc5cn[nH]c45)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C23H26N4O3/c1-13-6-7-20(14(2)25-13)30-21-9-17-12-27(11-16(17)8-19(21)28)23(29)18-5-3-4-15-10-24-26-22(15)18/h3-7,10,16-17,19,21,28H,8-9,11-12H2,1-2H3,(H,24,26)/t16-,17+,19+,21+/m0/s1
InChIKeyALCXDKHHCKGSQD-GMLUQMLDSA-N
XLogP2.87
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone with MolForge

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Related Compounds

[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
CID 172658201
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 172656426
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dimethylimidazo[4,5-b]pyridin-7-yl)methanone
CID 172661866
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-aminocyclopentyl)methanone
CID 172662130
4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one
CID 172664665
1-[3-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
CID 172672801
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172673893
1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one
CID 172668673
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-4-yl)methanone
CID 172656215
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641100
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 172656088
[3-(2-chlorophenyl)piperazin-1-yl]-(1H-indazol-7-yl)methanone
CID 126799294

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone (CID 172660618) is [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone is Cc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)c4cccc5cn[nH]c45)C[C@@H]3C[C@H]2O)c(C)n1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone?
The InChIKey is ALCXDKHHCKGSQD-GMLUQMLDSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-13-6-7-20(14(2)25-13)30-21-9-17-12-27(11-16(17)8-19(21)28)23(29)18-5-3-4-15-10-24-26-22(15)18/h3-7,10,16-17,19,21,28H,8-9,11-12H2,1-2H3,(H,24,26)/t16-,17+,19+,21+/m0/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone?
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone has a molecular weight of 406.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone is sourced from PubChem (CID 172660618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).