2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one

C19H23N3O3 — CID 95394967

IUPAC2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C19H23N3O3/c23-17(21-10-9-19(25)8-4-3-6-15(19)12-21)13-22-18(24)16-7-2-1-5-14(16)11-20-22/h1-2,5,7,11,15,25H,3-4,6,8-10,12-13H2/t15-,19+/m1/s1
InChIKeyFGHUPLJIYWVYKA-BEFAXECRSA-N
MW341.41 g/mol
LogP1.55
Rot. Bonds2

About 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 95394967) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID95394967
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C19H23N3O3/c23-17(21-10-9-19(25)8-4-3-6-15(19)12-21)13-22-18(24)16-7-2-1-5-14(16)11-20-22/h1-2,5,7,11,15,25H,3-4,6,8-10,12-13H2/t15-,19+/m1/s1
InChIKeyFGHUPLJIYWVYKA-BEFAXECRSA-N
XLogP1.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one with MolForge

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Related Compounds

2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
CID 124646173
2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one
CID 95722112
1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168317
2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one
CID 99481238
2-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 53370586
2-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 95395581
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
CID 16674895
(3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one
CID 125123969
2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(furan-2-yl)pyridazin-3-one
CID 56723869
2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 95390024
2-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 56723883

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one (CID 95394967) is 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one is O=C(Cn1ncc2ccccc2c1=O)N1CC[C@@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is FGHUPLJIYWVYKA-BEFAXECRSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-17(21-10-9-19(25)8-4-3-6-15(19)12-21)13-22-18(24)16-7-2-1-5-14(16)11-20-22/h1-2,5,7,11,15,25H,3-4,6,8-10,12-13H2/t15-,19+/m1/s1.
What are the key properties of 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one?
2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 341.41 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 95394967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).