7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one

C22H24N4O4 — CID 162864521

IUPAC7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one
SMILESCOc1ccc2cnn(CC(=O)N3CCCCC3c3cccnc3)c(=O)c2c1OC
InChIInChI=1S/C22H24N4O4/c1-29-18-9-8-16-13-24-26(22(28)20(16)21(18)30-2)14-19(27)25-11-4-3-7-17(25)15-6-5-10-23-12-15/h5-6,8-10,12-13,17H,3-4,7,11,14H2,1-2H3
InChIKeyCJOWIKUOGZKPDS-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.56
Rot. Bonds5

About 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one

7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one (PubChem CID 162864521) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one.

Molecular Properties

Compound Name7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one
PubChem CID162864521
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one
SMILESCOc1ccc2cnn(CC(=O)N3CCCCC3c3cccnc3)c(=O)c2c1OC
InChIInChI=1S/C22H24N4O4/c1-29-18-9-8-16-13-24-26(22(28)20(16)21(18)30-2)14-19(27)25-11-4-3-7-17(25)15-6-5-10-23-12-15/h5-6,8-10,12-13,17H,3-4,7,11,14H2,1-2H3
InChIKeyCJOWIKUOGZKPDS-UHFFFAOYSA-N
XLogP2.56
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-2-methyl-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl]quinazolin-4-one
CID 124802468
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
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
(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 129354842
7,8-dimethoxy-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1H-3-benzazepin-2-one
CID 124803702
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
3-[2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl]quinazolin-4-one
CID 97150651
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 97152481
2-indazol-1-yl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone
CID 97084407
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]imidazolidine-2,4-dione
CID 162891653

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one?
The IUPAC name of 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one (CID 162864521) is 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one.
What is the SMILES notation for 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one?
The canonical SMILES for 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one is COc1ccc2cnn(CC(=O)N3CCCCC3c3cccnc3)c(=O)c2c1OC.
What is the InChIKey of 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one?
The InChIKey is CJOWIKUOGZKPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-18-9-8-16-13-24-26(22(28)20(16)21(18)30-2)14-19(27)25-11-4-3-7-17(25)15-6-5-10-23-12-15/h5-6,8-10,12-13,17H,3-4,7,11,14H2,1-2H3.
What are the key properties of 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one?
7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one has a molecular weight of 408.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]phthalazin-1-one is sourced from PubChem (CID 162864521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).