3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

C22H23N3O5 — CID 42936282

IUPAC3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESCOc1ccc(C2CCCN2C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H23N3O5/c1-29-18-10-9-14(12-19(18)30-2)17-8-5-11-24(17)20(26)13-25-22(28)16-7-4-3-6-15(16)21(27)23-25/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3,(H,23,27)
InChIKeyCKLNUUMHEXNOFR-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.07
Rot. Bonds5

About 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 42936282) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID42936282
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESCOc1ccc(C2CCCN2C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H23N3O5/c1-29-18-10-9-14(12-19(18)30-2)17-8-5-11-24(17)20(26)13-25-22(28)16-7-4-3-6-15(16)21(27)23-25/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3,(H,23,27)
InChIKeyCKLNUUMHEXNOFR-UHFFFAOYSA-N
XLogP2.07
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51338957
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 40723309
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700981
3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51269992
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970
3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 33149798
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 134024061

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 42936282) is 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is COc1ccc(C2CCCN2C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is CKLNUUMHEXNOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-29-18-10-9-14(12-19(18)30-2)17-8-5-11-24(17)20(26)13-25-22(28)16-7-4-3-6-15(16)21(27)23-25/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3,(H,23,27).
What are the key properties of 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 409.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 42936282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).