4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C21H27N3O — CID 69048272

IUPAC4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCC1CCCN1Cc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1
InChIInChI=1S/C21H27N3O/c1-15-5-4-12-24(15)14-17-10-8-16(9-11-17)13-20-18-6-2-3-7-19(18)21(25)23-22-20/h8-11,15H,2-7,12-14H2,1H3,(H,23,25)
InChIKeyRKVIMGNGDFOKGK-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.22
Rot. Bonds4

About 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 69048272) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID69048272
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCC1CCCN1Cc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1
InChIInChI=1S/C21H27N3O/c1-15-5-4-12-24(15)14-17-10-8-16(9-11-17)13-20-18-6-2-3-7-19(18)21(25)23-22-20/h8-11,15H,2-7,12-14H2,1H3,(H,23,25)
InChIKeyRKVIMGNGDFOKGK-UHFFFAOYSA-N
XLogP3.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 69048272) is 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CC1CCCN1Cc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1.
What is the InChIKey of 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is RKVIMGNGDFOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15-5-4-12-24(15)14-17-10-8-16(9-11-17)13-20-18-6-2-3-7-19(18)21(25)23-22-20/h8-11,15H,2-7,12-14H2,1H3,(H,23,25).
What are the key properties of 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 337.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 69048272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).