[(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

C25H28N4O3 — CID 172656426

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]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)c4ccc(-c5ccn[nH]5)cc4)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C25H28N4O3/c1-15-3-8-23(16(2)27-15)32-24-12-20-14-29(13-19(20)11-22(24)30)25(31)18-6-4-17(5-7-18)21-9-10-26-28-21/h3-10,19-20,22,24,30H,11-14H2,1-2H3,(H,26,28)/t19-,20+,22+,24+/m0/s1
InChIKeyPGQDPGKGJUGSRP-LNGMVNIQSA-N
MW432.52 g/mol
LogP3.38
Rot. Bonds4

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]-[4-(1H-pyrazol-5-yl)phenyl]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]-[4-(1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 172656426) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 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]-[4-(1H-pyrazol-5-yl)phenyl]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]-[4-(1H-pyrazol-5-yl)phenyl]methanone
PubChem CID172656426
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
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]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)c4ccc(-c5ccn[nH]5)cc4)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C25H28N4O3/c1-15-3-8-23(16(2)27-15)32-24-12-20-14-29(13-19(20)11-22(24)30)25(31)18-6-4-17(5-7-18)21-9-10-26-28-21/h3-10,19-20,22,24,30H,11-14H2,1-2H3,(H,26,28)/t19-,20+,22+,24+/m0/s1
InChIKeyPGQDPGKGJUGSRP-LNGMVNIQSA-N
XLogP3.38
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.38
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]-[4-(1H-pyrazol-5-yl)phenyl]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]-(1H-indazol-7-yl)methanone
CID 172660618
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
[(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
[(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]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172673893
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
(3aR,5R,6R,7aS)-2-(2-aminopyrimidin-4-yl)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912090
(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
[4-(1H-pyrazol-5-yl)phenyl]-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 72897730
[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 97112655
[(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

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]-[4-(1H-pyrazol-5-yl)phenyl]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]-[4-(1H-pyrazol-5-yl)phenyl]methanone (CID 172656426) 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]-[4-(1H-pyrazol-5-yl)phenyl]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]-[4-(1H-pyrazol-5-yl)phenyl]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]-[4-(1H-pyrazol-5-yl)phenyl]methanone is Cc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)c4ccc(-c5ccn[nH]5)cc4)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]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is PGQDPGKGJUGSRP-LNGMVNIQSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-15-3-8-23(16(2)27-15)32-24-12-20-14-29(13-19(20)11-22(24)30)25(31)18-6-4-17(5-7-18)21-9-10-26-28-21/h3-10,19-20,22,24,30H,11-14H2,1-2H3,(H,26,28)/t19-,20+,22+,24+/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]-[4-(1H-pyrazol-5-yl)phenyl]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]-[4-(1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 432.52 g/mol, XLogP of 3.38, 4 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]-[4-(1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 172656426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).