2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one

C21H22N4O3 — CID 2946311

IUPAC2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one
SMILESCC1CCN(c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O3/c1-14-9-11-24(12-10-14)18-8-7-15(13-19(18)25(27)28)20-16-5-3-4-6-17(16)21(26)23(2)22-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGFNLYQHGXVIGSV-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.74
Rot. Bonds3

About 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one

2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one (PubChem CID 2946311) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one
PubChem CID2946311
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one
SMILESCC1CCN(c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O3/c1-14-9-11-24(12-10-14)18-8-7-15(13-19(18)25(27)28)20-16-5-3-4-6-17(16)21(26)23(2)22-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGFNLYQHGXVIGSV-UHFFFAOYSA-N
XLogP3.74
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
CID 69161505
2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 69162344
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
CID 2960327
4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 2888161
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one (CID 2946311) is 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one is CC1CCN(c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one?
The InChIKey is GFNLYQHGXVIGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-9-11-24(12-10-14)18-8-7-15(13-19(18)25(27)28)20-16-5-3-4-6-17(16)21(26)23(2)22-20/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one?
2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one has a molecular weight of 378.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one is sourced from PubChem (CID 2946311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).