N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide

C27H23N7O2 — CID 155478332

IUPACN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)Nc3cnn(Cc4ccccc4)c3)cc2c1
InChIInChI=1S/C27H23N7O2/c1-17-7-8-29-13-22(17)19-9-20-11-25(30-14-23(20)24(28)10-19)33-27(36)26(35)32-21-12-31-34(16-21)15-18-5-3-2-4-6-18/h2-14,16H,15,28H2,1H3,(H,32,35)(H,30,33,36)
InChIKeyVOWKUFRARYNTME-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.01
Rot. Bonds5

About N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide (PubChem CID 155478332) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide.

Molecular Properties

Compound NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide
PubChem CID155478332
Molecular FormulaC27H23N7O2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)Nc3cnn(Cc4ccccc4)c3)cc2c1
InChIInChI=1S/C27H23N7O2/c1-17-7-8-29-13-22(17)19-9-20-11-25(30-14-23(20)24(28)10-19)33-27(36)26(35)32-21-12-31-34(16-21)15-18-5-3-2-4-6-18/h2-14,16H,15,28H2,1H3,(H,32,35)(H,30,33,36)
InChIKeyVOWKUFRARYNTME-UHFFFAOYSA-N
XLogP4.01
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-N'-(1-benzylpyrazol-4-yl)oxamide 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
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide
CID 155477943
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
2-[4-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]sulfamoylamino]phenyl]acetonitrile
CID 155478583
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid
CID 155478823
1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 56818896
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide
CID 155478676
N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide
CID 135342819
(1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342329
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342998
N'-(1-benzylpyrazol-4-yl)-N-[(2R)-2-(3-methylphenyl)propyl]oxamide
CID 96539661

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide?
The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide (CID 155478332) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide.
What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide?
The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)Nc3cnn(Cc4ccccc4)c3)cc2c1.
What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide?
The InChIKey is VOWKUFRARYNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-17-7-8-29-13-22(17)19-9-20-11-25(30-14-23(20)24(28)10-19)33-27(36)26(35)32-21-12-31-34(16-21)15-18-5-3-2-4-6-18/h2-14,16H,15,28H2,1H3,(H,32,35)(H,30,33,36).
What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide?
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide has a molecular weight of 477.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide is sourced from PubChem (CID 155478332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).