4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one

C22H24N4O2 — CID 120809545

IUPAC4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one
SMILESCC1(CN)CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1
InChIInChI=1S/C22H24N4O2/c1-22(14-23)11-12-25(15-22)21(28)19-17-9-5-6-10-18(17)20(27)26(24-19)13-16-7-3-2-4-8-16/h2-10H,11-15,23H2,1H3
InChIKeyVPVAZEYEOPQROW-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.26
Rot. Bonds4

About 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one (PubChem CID 120809545) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one
PubChem CID120809545
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one
SMILESCC1(CN)CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1
InChIInChI=1S/C22H24N4O2/c1-22(14-23)11-12-25(15-22)21(28)19-17-9-5-6-10-18(17)20(27)26(24-19)13-16-7-3-2-4-8-16/h2-10H,11-15,23H2,1H3
InChIKeyVPVAZEYEOPQROW-UHFFFAOYSA-N
XLogP2.26
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
CID 120810332
2-benzyl-4-[(2R)-2-methylmorpholine-4-carbonyl]phthalazin-1-one
CID 41247250
2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
CID 78769150
2-benzyl-4-[3-(methylamino)piperidine-1-carbonyl]phthalazin-1-one
CID 119491082
(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid
CID 125151520
2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 3942601
2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one
CID 99807086
1-(3-benzyl-4-oxophthalazine-1-carbonyl)-N-cyclopropylpiperidine-4-carboxamide
CID 55903511
1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433439
1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256456
(3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 124682748
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 120804819

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one?
The IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one (CID 120809545) is 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one.
What is the SMILES notation for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one?
The canonical SMILES for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one is CC1(CN)CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one?
The InChIKey is VPVAZEYEOPQROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-22(14-23)11-12-25(15-22)21(28)19-17-9-5-6-10-18(17)20(27)26(24-19)13-16-7-3-2-4-8-16/h2-10H,11-15,23H2,1H3.
What are the key properties of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one?
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one has a molecular weight of 376.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one is sourced from PubChem (CID 120809545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).