2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one

C25H22N4O2 — CID 5308755

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
SMILESO=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H22N4O2/c30-24(28-14-11-19-5-1-2-6-20(19)16-28)17-29-25(31)22-8-4-3-7-21(22)23(27-29)15-18-9-12-26-13-10-18/h1-10,12-13H,11,14-17H2
InChIKeyXZBVOBVPOVYLGF-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.97
Rot. Bonds4

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one (PubChem CID 5308755) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
PubChem CID5308755
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
SMILESO=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H22N4O2/c30-24(28-14-11-19-5-1-2-6-20(19)16-28)17-29-25(31)22-8-4-3-7-21(22)23(27-29)15-18-9-12-26-13-10-18/h1-10,12-13H,11,14-17H2
InChIKeyXZBVOBVPOVYLGF-UHFFFAOYSA-N
XLogP2.97
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one with MolForge

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Related Compounds

2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
CID 20875875
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-propan-2-ylacetamide
CID 6622629
2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
CID 171381922
N-butyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875787
4-benzyl-2-[2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-oxoethyl]phthalazin-1-one
CID 146044386
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611205
N-(2,4-difluorophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 122175759
2-(4-benzyl-1-oxophthalazin-2-yl)acetamide
CID 39890759
N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875840
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
CID 102534128
4-methyl-2-[2-oxo-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]phthalazin-1-one
CID 70743963

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one (CID 5308755) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one is O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
The InChIKey is XZBVOBVPOVYLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c30-24(28-14-11-19-5-1-2-6-20(19)16-28)17-29-25(31)22-8-4-3-7-21(22)23(27-29)15-18-9-12-26-13-10-18/h1-10,12-13H,11,14-17H2.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one has a molecular weight of 410.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 5308755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).