4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

C22H25N3O2 — CID 52937730

IUPAC4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCOc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1
InChIInChI=1S/C22H25N3O2/c1-24-12-6-8-17(24)15-25-22(26)20-11-4-3-10-19(20)21(23-25)14-16-7-5-9-18(13-16)27-2/h3-5,7,9-11,13,17H,6,8,12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyJWDZDXFXHWMSGR-QGZVFWFLSA-N
MW363.46 g/mol
LogP3.09
Rot. Bonds5

About 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (PubChem CID 52937730) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
PubChem CID52937730
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCOc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1
InChIInChI=1S/C22H25N3O2/c1-24-12-6-8-17(24)15-25-22(26)20-11-4-3-10-19(20)21(23-25)14-16-7-5-9-18(13-16)27-2/h3-5,7,9-11,13,17H,6,8,12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyJWDZDXFXHWMSGR-QGZVFWFLSA-N
XLogP3.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (CID 52937730) is 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is COc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The InChIKey is JWDZDXFXHWMSGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-24-12-6-8-17(24)15-25-22(26)20-11-4-3-10-19(20)21(23-25)14-16-7-5-9-18(13-16)27-2/h3-5,7,9-11,13,17H,6,8,12,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 52937730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).