N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide

C23H22N6O2 — CID 155477728

IUPACN'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)NC[C@H]3CC3CC#N)cc2c1
InChIInChI=1S/C23H22N6O2/c1-13-3-5-26-11-18(13)15-7-16-9-21(27-12-19(16)20(25)8-15)29-23(31)22(30)28-10-17-6-14(17)2-4-24/h3,5,7-9,11-12,14,17H,2,6,10,25H2,1H3,(H,28,30)(H,27,29,31)/t14?,17-/m1/s1
InChIKeyODHKPDKJCAOCJQ-FBMWCMRBSA-N
MW414.47 g/mol
LogP2.79
Rot. Bonds5

About N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide

N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide (PubChem CID 155477728) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide.

Molecular Properties

Compound NameN'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide
PubChem CID155477728
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)NC[C@H]3CC3CC#N)cc2c1
InChIInChI=1S/C23H22N6O2/c1-13-3-5-26-11-18(13)15-7-16-9-21(27-12-19(16)20(25)8-15)29-23(31)22(30)28-10-17-6-14(17)2-4-24/h3,5,7-9,11-12,14,17H,2,6,10,25H2,1H3,(H,28,30)(H,27,29,31)/t14?,17-/m1/s1
InChIKeyODHKPDKJCAOCJQ-FBMWCMRBSA-N
XLogP2.79
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
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]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide with MolForge

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Related Compounds

(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
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]-2-[4-(cyanomethyl)cyclohexylidene]acetamide
CID 155478384
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
cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135343553
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 155478600
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide
CID 155478332
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide
CID 155478788
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
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide
CID 155477955

Frequently Asked Questions

What is the IUPAC name of N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide?
The IUPAC name of N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide (CID 155477728) is N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide.
What is the SMILES notation for N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide?
The canonical SMILES for N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)NC[C@H]3CC3CC#N)cc2c1.
What is the InChIKey of N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide?
The InChIKey is ODHKPDKJCAOCJQ-FBMWCMRBSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-13-3-5-26-11-18(13)15-7-16-9-21(27-12-19(16)20(25)8-15)29-23(31)22(30)28-10-17-6-14(17)2-4-24/h3,5,7-9,11-12,14,17H,2,6,10,25H2,1H3,(H,28,30)(H,27,29,31)/t14?,17-/m1/s1.
What are the key properties of N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide?
N'-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide has a molecular weight of 414.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 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]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide is sourced from PubChem (CID 155477728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).