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

C21H27N3O5 — CID 124646173

IUPAC2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(CC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)c2c1OC
InChIInChI=1S/C21H27N3O5/c1-28-16-7-6-14-11-22-24(20(26)18(14)19(16)29-2)13-17(25)23-10-9-21(27)8-4-3-5-15(21)12-23/h6-7,11,15,27H,3-5,8-10,12-13H2,1-2H3/t15-,21+/m1/s1
InChIKeyBSZRJQSNYQVRST-VFNWGFHPSA-N
MW401.46 g/mol
LogP1.57
Rot. Bonds4

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

2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one (PubChem CID 124646173) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 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]-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
PubChem CID124646173
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(CC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)c2c1OC
InChIInChI=1S/C21H27N3O5/c1-28-16-7-6-14-11-22-24(20(26)18(14)19(16)29-2)13-17(25)23-10-9-21(27)8-4-3-5-15(21)12-23/h6-7,11,15,27H,3-5,8-10,12-13H2,1-2H3/t15-,21+/m1/s1
InChIKeyBSZRJQSNYQVRST-VFNWGFHPSA-N
XLogP1.57
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-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]phthalazin-1-one
CID 95394967
methyl 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetate
CID 45490728
2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 95395468
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
2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
CID 154808869
(1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135639880
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51973992
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
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
N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 7011417
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

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]-7,8-dimethoxyphthalazin-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]-7,8-dimethoxyphthalazin-1-one (CID 124646173) is 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-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]-7,8-dimethoxyphthalazin-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]-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(CC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)c2c1OC.
What is the InChIKey of 2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one?
The InChIKey is BSZRJQSNYQVRST-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-28-16-7-6-14-11-22-24(20(26)18(14)19(16)29-2)13-17(25)23-10-9-21(27)8-4-3-5-15(21)12-23/h6-7,11,15,27H,3-5,8-10,12-13H2,1-2H3/t15-,21+/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]-7,8-dimethoxyphthalazin-1-one?
2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one has a molecular weight of 401.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 124646173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).