2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one

C21H22ClN3O — CID 60579385

IUPAC2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(CN2CCCC2Cc2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C21H22ClN3O/c1-15-18-9-3-4-10-19(18)21(26)25(23-15)14-24-12-6-8-17(24)13-16-7-2-5-11-20(16)22/h2-5,7,9-11,17H,6,8,12-14H2,1H3
InChIKeyWMGRLIAZWKKXBF-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.02
Rot. Bonds4

About 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one

2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one (PubChem CID 60579385) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one
PubChem CID60579385
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(CN2CCCC2Cc2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C21H22ClN3O/c1-15-18-9-3-4-10-19(18)21(26)25(23-15)14-24-12-6-8-17(24)13-16-7-2-5-11-20(16)22/h2-5,7,9-11,17H,6,8,12-14H2,1H3
InChIKeyWMGRLIAZWKKXBF-UHFFFAOYSA-N
XLogP4.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one (CID 60579385) is 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one is Cc1nn(CN2CCCC2Cc2ccccc2Cl)c(=O)c2ccccc12.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one?
The InChIKey is WMGRLIAZWKKXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-15-18-9-3-4-10-19(18)21(26)25(23-15)14-24-12-6-8-17(24)13-16-7-2-5-11-20(16)22/h2-5,7,9-11,17H,6,8,12-14H2,1H3.
What are the key properties of 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one?
2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one has a molecular weight of 367.88 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 60579385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).