2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one

C21H21N3O2 — CID 943858

IUPAC2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one
SMILESCn1nc(-c2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O2/c1-23-21(26)18-8-4-3-7-17(18)19(22-23)15-9-11-16(12-10-15)20(25)24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyFPFOWQZCJOYOBG-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.23
Rot. Bonds2

About 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one

2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one (PubChem CID 943858) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one
PubChem CID943858
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one
SMILESCn1nc(-c2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O2/c1-23-21(26)18-8-4-3-7-17(18)19(22-23)15-9-11-16(12-10-15)20(25)24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyFPFOWQZCJOYOBG-UHFFFAOYSA-N
XLogP3.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one (CID 943858) is 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one is Cn1nc(-c2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one?
The InChIKey is FPFOWQZCJOYOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-23-21(26)18-8-4-3-7-17(18)19(22-23)15-9-11-16(12-10-15)20(25)24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-14H2,1H3.
What are the key properties of 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one?
2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(piperidine-1-carbonyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 943858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).