N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide

C22H24N6O2 — CID 155478600

IUPACN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C22H24N6O2/c1-14-3-4-24-12-17(14)15-9-16-11-20(25-13-18(16)19(23)10-15)26-21(29)22(30)28-7-5-27(2)6-8-28/h3-4,9-13H,5-8,23H2,1-2H3,(H,25,26,29)
InChIKeyIYTQBUFPPUQXDL-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.90
Rot. Bonds2

About N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide (PubChem CID 155478600) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
PubChem CID155478600
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C22H24N6O2/c1-14-3-4-24-12-17(14)15-9-16-11-20(25-13-18(16)19(23)10-15)26-21(29)22(30)28-7-5-27(2)6-8-28/h3-4,9-13H,5-8,23H2,1-2H3,(H,25,26,29)
InChIKeyIYTQBUFPPUQXDL-UHFFFAOYSA-N
XLogP1.90
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide with MolForge

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Launch Full Analysis

Related Compounds

N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-pyridin-3-yloxamide
CID 155477961
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide
CID 155478306
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide
CID 155477943
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide
CID 155478332
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide
CID 155478247
N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide
CID 155477728
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide
CID 155478667
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide
CID 155477741
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide
CID 155477955
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide
CID 155478676

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide (CID 155478600) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)N3CCN(C)CC3)cc2c1.
What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The InChIKey is IYTQBUFPPUQXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-3-4-24-12-17(14)15-9-16-11-20(25-13-18(16)19(23)10-15)26-21(29)22(30)28-7-5-27(2)6-8-28/h3-4,9-13H,5-8,23H2,1-2H3,(H,25,26,29).
What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide has a molecular weight of 404.47 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 155478600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).