4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide

C21H23BrN4O2 — CID 90485711

IUPAC4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide
SMILESBr.Cc1nn(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2.BrH/c1-15-18-5-3-4-6-19(18)21(27)25(22-15)17-9-7-16(8-10-17)20(26)24-13-11-23(2)12-14-24;/h3-10H,11-14H2,1-2H3;1H
InChIKeyQMYCPBFWUOHPAI-UHFFFAOYSA-N
MW443.35 g/mol
LogP2.66
Rot. Bonds2

About 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide

4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide (PubChem CID 90485711) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide.

Molecular Properties

Compound Name4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide
PubChem CID90485711
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide
SMILESBr.Cc1nn(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2.BrH/c1-15-18-5-3-4-6-19(18)21(27)25(22-15)17-9-7-16(8-10-17)20(26)24-13-11-23(2)12-14-24;/h3-10H,11-14H2,1-2H3;1H
InChIKeyQMYCPBFWUOHPAI-UHFFFAOYSA-N
XLogP2.66
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477
4-(4-methyl-1-oxophthalazin-2-yl)-N-[(1R)-1-phenylethyl]benzamide
CID 7335407
5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 131963294
(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 20892633
2-cyclopropyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]isoquinolin-1-one
CID 134258753
5-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1-phenylpyrazole-3-carboxamide
CID 55780170
4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769460
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
4-(4-methylpiperazine-1-carbonyl)benzamide
CID 60645843

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide?
The IUPAC name of 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide (CID 90485711) is 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide.
What is the SMILES notation for 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide?
The canonical SMILES for 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide is Br.Cc1nn(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)c2ccccc12.
What is the InChIKey of 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide?
The InChIKey is QMYCPBFWUOHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.BrH/c1-15-18-5-3-4-6-19(18)21(27)25(22-15)17-9-7-16(8-10-17)20(26)24-13-11-23(2)12-14-24;/h3-10H,11-14H2,1-2H3;1H.
What are the key properties of 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide?
4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide has a molecular weight of 443.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide is sourced from PubChem (CID 90485711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).