4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one

C25H31N4O2+ — CID 8641571

IUPAC4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H30N4O2/c1-18(2)16-29-24(30)22-11-7-6-10-21(22)23(26-29)25(31)28-14-12-27(13-15-28)17-20-9-5-4-8-19(20)3/h4-11,18H,12-17H2,1-3H3/p+1
InChIKeyAJWDSAQJRPTCEY-UHFFFAOYSA-O
MW419.55 g/mol
LogP1.90
Rot. Bonds5

About 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one

4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (PubChem CID 8641571) has the molecular formula C25H31N4O2+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
PubChem CID8641571
Molecular FormulaC25H31N4O2+
Molecular Weight419.55 g/mol
Exact Mass419.24
IUPAC Name4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H30N4O2/c1-18(2)16-29-24(30)22-11-7-6-10-21(22)23(26-29)25(31)28-14-12-27(13-15-28)17-20-9-5-4-8-19(20)3/h4-11,18H,12-17H2,1-3H3/p+1
InChIKeyAJWDSAQJRPTCEY-UHFFFAOYSA-O
XLogP1.90
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 55501102
4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 119417936
4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 55617778
N-methyl-N-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51158160
methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
CID 51153821
2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one
CID 55500807
4-(3-aminopyrrolidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 75513715
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119624762
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
CID 2541056
4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (CID 8641571) is 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.
What is the SMILES notation for 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The canonical SMILES for 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is Cc1ccccc1C[NH+]1CCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The InChIKey is AJWDSAQJRPTCEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N4O2/c1-18(2)16-29-24(30)22-11-7-6-10-21(22)23(26-29)25(31)28-14-12-27(13-15-28)17-20-9-5-4-8-19(20)3/h4-11,18H,12-17H2,1-3H3/p+1.
What are the key properties of 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one has a molecular weight of 419.55 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is sourced from PubChem (CID 8641571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).