2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one

C22H25N3O — CID 752670

IUPAC2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CN1CCCCC1
InChIInChI=1S/C22H25N3O/c1-16-10-11-17(14-18(16)15-25-12-6-3-7-13-25)21-19-8-4-5-9-20(19)22(26)24(2)23-21/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3
InChIKeyIRDKWCVOYUIFBR-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.89
Rot. Bonds3

About 2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one

2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one (PubChem CID 752670) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one
PubChem CID752670
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CN1CCCCC1
InChIInChI=1S/C22H25N3O/c1-16-10-11-17(14-18(16)15-25-12-6-3-7-13-25)21-19-8-4-5-9-20(19)22(26)24(2)23-21/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3
InChIKeyIRDKWCVOYUIFBR-UHFFFAOYSA-N
XLogP3.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.89
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-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one (CID 752670) is 2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one is Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CN1CCCCC1.
What is the InChIKey of 2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one?
The InChIKey is IRDKWCVOYUIFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-10-11-17(14-18(16)15-25-12-6-3-7-13-25)21-19-8-4-5-9-20(19)22(26)24(2)23-21/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3.
What are the key properties of 2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one?
2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 752670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).