4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride

C15H20ClN3O — CID 110188267

IUPAC4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride
SMILESCc1nn(C2CC[NH+](C)CC2)c(=O)c2ccccc12.[Cl-]
InChIInChI=1S/C15H19N3O.ClH/c1-11-13-5-3-4-6-14(13)15(19)18(16-11)12-7-9-17(2)10-8-12;/h3-6,12H,7-10H2,1-2H3;1H
InChIKeyTYHBVTLYCCEJGU-UHFFFAOYSA-N
MW293.80 g/mol
LogP-2.44
Rot. Bonds1

About 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride

4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride (PubChem CID 110188267) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride.

Molecular Properties

Compound Name4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride
PubChem CID110188267
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride
SMILESCc1nn(C2CC[NH+](C)CC2)c(=O)c2ccccc12.[Cl-]
InChIInChI=1S/C15H19N3O.ClH/c1-11-13-5-3-4-6-14(13)15(19)18(16-11)12-7-9-17(2)10-8-12;/h3-6,12H,7-10H2,1-2H3;1H
InChIKeyTYHBVTLYCCEJGU-UHFFFAOYSA-N
XLogP-2.44
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride
CID 110187218
2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride
CID 110188609
2-(3-cyclopentyl-4-oxophthalazin-1-yl)propanoic acid
CID 102538227
4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110186247
2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
CID 110188591
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
CID 17479041
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
2-(2-aminoethyl)-4-methylphthalazin-1-one
CID 121199498
2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one
CID 56810802
2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one
CID 155346104
5-amino-3-cyclohexyl-1-methylthieno[3,4-d]pyridazin-4-one
CID 70696773
2-(4-methylcyclohexyl)phthalazin-1-one
CID 155730849

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride?
The IUPAC name of 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride (CID 110188267) is 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride.
What is the SMILES notation for 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride?
The canonical SMILES for 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride is Cc1nn(C2CC[NH+](C)CC2)c(=O)c2ccccc12.[Cl-].
What is the InChIKey of 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride?
The InChIKey is TYHBVTLYCCEJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.ClH/c1-11-13-5-3-4-6-14(13)15(19)18(16-11)12-7-9-17(2)10-8-12;/h3-6,12H,7-10H2,1-2H3;1H.
What are the key properties of 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride?
4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride has a molecular weight of 293.80 g/mol, XLogP of -2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride is sourced from PubChem (CID 110188267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).