2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid

C18H25NO4 — CID 74231456

IUPAC2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C18H25NO4/c20-17(21)13-23-16-6-4-14(5-7-16)11-19-10-9-18(22)8-2-1-3-15(18)12-19/h4-7,15,22H,1-3,8-13H2,(H,20,21)/t15-,18-/m0/s1
InChIKeyAFKPNFOGPKXJGZ-YJBOKZPZSA-N
MW319.40 g/mol
LogP2.28
Rot. Bonds5

About 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid

2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid (PubChem CID 74231456) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
PubChem CID74231456
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C18H25NO4/c20-17(21)13-23-16-6-4-14(5-7-16)11-19-10-9-18(22)8-2-1-3-15(18)12-19/h4-7,15,22H,1-3,8-13H2,(H,20,21)/t15-,18-/m0/s1
InChIKeyAFKPNFOGPKXJGZ-YJBOKZPZSA-N
XLogP2.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095355
2-[(4-iodophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103510
2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
CID 81096048
2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 99941147
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107910
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114973
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
(4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 129419126
(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 129419127
2-[(3-amino-4-methoxyphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81099811
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid (CID 74231456) is 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)cc1.
What is the InChIKey of 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid?
The InChIKey is AFKPNFOGPKXJGZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H25NO4/c20-17(21)13-23-16-6-4-14(5-7-16)11-19-10-9-18(22)8-2-1-3-15(18)12-19/h4-7,15,22H,1-3,8-13H2,(H,20,21)/t15-,18-/m0/s1.
What are the key properties of 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid?
2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid has a molecular weight of 319.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 74231456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).