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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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).