4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide

C27H28N6O2 — CID 155478788

IUPAC4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NCCC#N)CC3)cc2c1
InChIInChI=1S/C27H28N6O2/c1-17-7-10-30-15-22(17)20-12-21-14-25(32-16-23(21)24(29)13-20)33-26(34)11-18-3-5-19(6-4-18)27(35)31-9-2-8-28/h7,10-16,19H,2-6,9,29H2,1H3,(H,31,35)(H,32,33,34)/b18-11-
InChIKeyZUOYLNGLSOBFLY-WQRHYEAKSA-N
MW468.56 g/mol
LogP4.27
Rot. Bonds6

About 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide

4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide (PubChem CID 155478788) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide
PubChem CID155478788
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NCCC#N)CC3)cc2c1
InChIInChI=1S/C27H28N6O2/c1-17-7-10-30-15-22(17)20-12-21-14-25(32-16-23(21)24(29)13-20)33-26(34)11-18-3-5-19(6-4-18)27(35)31-9-2-8-28/h7,10-16,19H,2-6,9,29H2,1H3,(H,31,35)(H,32,33,34)/b18-11-
InChIKeyZUOYLNGLSOBFLY-WQRHYEAKSA-N
XLogP4.27
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide
CID 155478384
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-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide
CID 155478667
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide
CID 155478306
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-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide
CID 155477728
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[4-(1-methylpyrazol-3-yl)cyclohexylidene]acetamide
CID 155477917
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide
CID 155477943
(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 157219996
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]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 155478600

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide (CID 155478788) is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NCCC#N)CC3)cc2c1.
What is the InChIKey of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide?
The InChIKey is ZUOYLNGLSOBFLY-WQRHYEAKSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17-7-10-30-15-22(17)20-12-21-14-25(32-16-23(21)24(29)13-20)33-26(34)11-18-3-5-19(6-4-18)27(35)31-9-2-8-28/h7,10-16,19H,2-6,9,29H2,1H3,(H,31,35)(H,32,33,34)/b18-11-.
What are the key properties of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide?
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 155478788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).