4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

C22H25N3O — CID 52937631

IUPAC4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O/c1-16-9-11-17(12-10-16)14-21-19-7-3-4-8-20(19)22(26)25(23-21)15-18-6-5-13-24(18)2/h3-4,7-12,18H,5-6,13-15H2,1-2H3/t18-/m1/s1
InChIKeyHTHMMDLGLVQHEM-GOSISDBHSA-N
MW347.46 g/mol
LogP3.39
Rot. Bonds4

About 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (PubChem CID 52937631) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
PubChem CID52937631
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O/c1-16-9-11-17(12-10-16)14-21-19-7-3-4-8-20(19)22(26)25(23-21)15-18-6-5-13-24(18)2/h3-4,7-12,18H,5-6,13-15H2,1-2H3/t18-/m1/s1
InChIKeyHTHMMDLGLVQHEM-GOSISDBHSA-N
XLogP3.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 2841175
4-({4-Fluoro-3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133631
4-({4-Fluoro-3-[(4-propanoylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133976
1(2H)-Phthalazinone, 4-(p-chlorobenzyl)-2-(2-(dimethylamino)ethyl)-, hydrochloride
CID 203096
4-[(4-Chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one
CID 52937223
Talastine
CID 65624
4-({3-[(4-Methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133630
2-[2-(diethylamino)ethyl]indeno[1,2,3-de]phthalazin-3(2H)-one
CID 2052803
4-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)butyl)phthalazin-1(2H)-one
CID 10237099
4-({3-[(4-Ethylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133632
4-({4-Fluoro-3-[(4-propylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133633
4-(3-(4-Acetylpiperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one
CID 25133975

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (CID 52937631) is 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is Cc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The InChIKey is HTHMMDLGLVQHEM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-9-11-17(12-10-16)14-21-19-7-3-4-8-20(19)22(26)25(23-21)15-18-6-5-13-24(18)2/h3-4,7-12,18H,5-6,13-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 52937631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).