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

C28H31N5O2 — CID 155478676

IUPAC4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NC4CCC4)CC3)cc2c1
InChIInChI=1S/C28H31N5O2/c1-17-9-10-30-15-23(17)20-12-21-14-26(31-16-24(21)25(29)13-20)33-27(34)11-18-5-7-19(8-6-18)28(35)32-22-3-2-4-22/h9-16,19,22H,2-8,29H2,1H3,(H,32,35)(H,31,33,34)/b18-11-
InChIKeyIORJSLUZKIHULW-WQRHYEAKSA-N
MW469.59 g/mol
LogP4.91
Rot. Bonds5

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

4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide (PubChem CID 155478676) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide
PubChem CID155478676
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NC4CCC4)CC3)cc2c1
InChIInChI=1S/C28H31N5O2/c1-17-9-10-30-15-23(17)20-12-21-14-26(31-16-24(21)25(29)13-20)33-27(34)11-18-5-7-19(8-6-18)28(35)32-22-3-2-4-22/h9-16,19,22H,2-8,29H2,1H3,(H,32,35)(H,31,33,34)/b18-11-
InChIKeyIORJSLUZKIHULW-WQRHYEAKSA-N
XLogP4.91
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{4-[(6-Oxo-5,6-Dihydrobenzo[c][1,8]naphthyridin-1-Yl)amino]phenyl}benzamide
CID 44189332
VX-984
CID 72188357
6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10278414
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
2-(Cyclobutylamino)-N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)isonicotinamide
CID 44578748
N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342628
N-(8-amino-7-cyano-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135343141
N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide
CID 146014962
trans-N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921451
4-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]-2,3-dihydro-1H-pyridin-6-one
CID 71583377
N-[(1R)-1-[4-[(7-methyl-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583603
N-(2-methoxyethyl)-2-methyl-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
CID 71584542

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-cyclobutylcyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide (CID 155478676) is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NC4CCC4)CC3)cc2c1.
What is the InChIKey of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide?
The InChIKey is IORJSLUZKIHULW-WQRHYEAKSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-17-9-10-30-15-23(17)20-12-21-14-26(31-16-24(21)25(29)13-20)33-27(34)11-18-5-7-19(8-6-18)28(35)32-22-3-2-4-22/h9-16,19,22H,2-8,29H2,1H3,(H,32,35)(H,31,33,34)/b18-11-.
What are the key properties of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide?
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-cyclobutylcyclohexane-1-carboxamide is sourced from PubChem (CID 155478676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).