2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one

C24H29N4O2+ — CID 9109567

IUPAC2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one
SMILESCC(C)c1ccc(C[NH+]2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-17(2)19-10-8-18(9-11-19)16-27-12-14-28(15-13-27)24(30)22-20-6-4-5-7-21(20)23(29)26(3)25-22/h4-11,17H,12-16H2,1-3H3/p+1
InChIKeyIZYLZRBMKPATAT-UHFFFAOYSA-O
MW405.52 g/mol
LogP1.60
Rot. Bonds4

About 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one

2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one (PubChem CID 9109567) has the molecular formula C24H29N4O2+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one
PubChem CID9109567
Molecular FormulaC24H29N4O2+
Molecular Weight405.52 g/mol
Exact Mass405.23
IUPAC Name2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one
SMILESCC(C)c1ccc(C[NH+]2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-17(2)19-10-8-18(9-11-19)16-27-12-14-28(15-13-27)24(30)22-20-6-4-5-7-21(20)23(29)26(3)25-22/h4-11,17H,12-16H2,1-3H3/p+1
InChIKeyIZYLZRBMKPATAT-UHFFFAOYSA-O
XLogP1.60
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one with MolForge

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Related Compounds

N-cyclopropyl-3-methyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]phthalazine-1-carboxamide
CID 31784547
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 8641571
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
CID 2541056
4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
CID 5072242
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 9148252
4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2710661
2-methyl-4-(6-propan-2-yl-3,4-dihydro-2H-quinoline-1-carbonyl)phthalazin-1-one
CID 55674260
2-methyl-4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]phthalazin-1-one
CID 30758411
2-methyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 9254342
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2683196
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705
2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171630479

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one (CID 9109567) is 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one is CC(C)c1ccc(C[NH+]2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1.
What is the InChIKey of 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one?
The InChIKey is IZYLZRBMKPATAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O2/c1-17(2)19-10-8-18(9-11-19)16-27-12-14-28(15-13-27)24(30)22-20-6-4-5-7-21(20)23(29)26(3)25-22/h4-11,17H,12-16H2,1-3H3/p+1.
What are the key properties of 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one?
2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one has a molecular weight of 405.52 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 9109567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).