4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

C22H23N3O2 — CID 167891225

IUPAC4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESCc1ccccc1C1CC(C)N(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C22H23N3O2/c1-14-7-3-4-8-17(14)16-11-15(2)25(13-16)21(26)12-20-18-9-5-6-10-19(18)22(27)24-23-20/h3-10,15-16H,11-13H2,1-2H3,(H,24,27)
InChIKeyZRAHAYPNDQCKMD-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.18
Rot. Bonds3

About 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 167891225) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID167891225
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESCc1ccccc1C1CC(C)N(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C22H23N3O2/c1-14-7-3-4-8-17(14)16-11-15(2)25(13-16)21(26)12-20-18-9-5-6-10-19(18)22(27)24-23-20/h3-10,15-16H,11-13H2,1-2H3,(H,24,27)
InChIKeyZRAHAYPNDQCKMD-UHFFFAOYSA-N
XLogP3.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 51473384
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 119331230
2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124595059
(2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 40816558
4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid
CID 167858901
2-(4-aminophenyl)-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119042669
4-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 27333131
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
1-[2-[(2R,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
CID 124506525
4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 24626134
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (CID 167891225) is 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is Cc1ccccc1C1CC(C)N(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is ZRAHAYPNDQCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-7-3-4-8-17(14)16-11-15(2)25(13-16)21(26)12-20-18-9-5-6-10-19(18)22(27)24-23-20/h3-10,15-16H,11-13H2,1-2H3,(H,24,27).
What are the key properties of 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 361.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 167891225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).