2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one

C28H27N3O2 — CID 17398447

IUPAC2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(C(C)C(=O)N3CCc4ccccc4C3)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H27N3O2/c1-18-12-13-19(2)25(16-18)26-23-10-6-7-11-24(23)28(33)31(29-26)20(3)27(32)30-15-14-21-8-4-5-9-22(21)17-30/h4-13,16,20H,14-15,17H2,1-3H3
InChIKeyWMEVJTPRHSXXOB-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.83
Rot. Bonds3

About 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one

2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one (PubChem CID 17398447) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one
PubChem CID17398447
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(C(C)C(=O)N3CCc4ccccc4C3)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H27N3O2/c1-18-12-13-19(2)25(16-18)26-23-10-6-7-11-24(23)28(33)31(29-26)20(3)27(32)30-15-14-21-8-4-5-9-22(21)17-30/h4-13,16,20H,14-15,17H2,1-3H3
InChIKeyWMEVJTPRHSXXOB-UHFFFAOYSA-N
XLogP4.83
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one (CID 17398447) is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one is Cc1ccc(C)c(-c2nn(C(C)C(=O)N3CCc4ccccc4C3)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
The InChIKey is WMEVJTPRHSXXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-18-12-13-19(2)25(16-18)26-23-10-6-7-11-24(23)28(33)31(29-26)20(3)27(32)30-15-14-21-8-4-5-9-22(21)17-30/h4-13,16,20H,14-15,17H2,1-3H3.
What are the key properties of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one has a molecular weight of 437.54 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one is sourced from PubChem (CID 17398447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).