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

C14H18N4O — CID 118928691

IUPAC2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one
SMILESCN1CCC(Nc2nn(C)c(=O)c3ccccc23)C1
InChIInChI=1S/C14H18N4O/c1-17-8-7-10(9-17)15-13-11-5-3-4-6-12(11)14(19)18(2)16-13/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyXSJIJOBRHGAYHM-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.05
Rot. Bonds2

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

2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one (PubChem CID 118928691) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one
PubChem CID118928691
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one
SMILESCN1CCC(Nc2nn(C)c(=O)c3ccccc23)C1
InChIInChI=1S/C14H18N4O/c1-17-8-7-10(9-17)15-13-11-5-3-4-6-12(11)14(19)18(2)16-13/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyXSJIJOBRHGAYHM-UHFFFAOYSA-N
XLogP1.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one (CID 118928691) is 2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one is CN1CCC(Nc2nn(C)c(=O)c3ccccc23)C1.
What is the InChIKey of 2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one?
The InChIKey is XSJIJOBRHGAYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-17-8-7-10(9-17)15-13-11-5-3-4-6-12(11)14(19)18(2)16-13/h3-6,10H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one?
2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one has a molecular weight of 258.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one is sourced from PubChem (CID 118928691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).