1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate

C24H31FN4O2 — CID 166702198

IUPAC1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate
SMILESC=C(O/C(C)=N/C)c1ccc2cnc(NC(=O)C3(F)CCN(CC(C)C)CC3)cc2c1
InChIInChI=1S/C24H31FN4O2/c1-16(2)15-29-10-8-24(25,9-11-29)23(30)28-22-13-21-12-19(6-7-20(21)14-27-22)17(3)31-18(4)26-5/h6-7,12-14,16H,3,8-11,15H2,1-2,4-5H3,(H,27,28,30)/b26-18+
InChIKeyXIKQYNJDBGGLFE-NLRVBDNBSA-N
MW426.54 g/mol
LogP4.67
Rot. Bonds6

About 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate

1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate (PubChem CID 166702198) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate.

Molecular Properties

Compound Name1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate
PubChem CID166702198
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate
SMILESC=C(O/C(C)=N/C)c1ccc2cnc(NC(=O)C3(F)CCN(CC(C)C)CC3)cc2c1
InChIInChI=1S/C24H31FN4O2/c1-16(2)15-29-10-8-24(25,9-11-29)23(30)28-22-13-21-12-19(6-7-20(21)14-27-22)17(3)31-18(4)26-5/h6-7,12-14,16H,3,8-11,15H2,1-2,4-5H3,(H,27,28,30)/b26-18+
InChIKeyXIKQYNJDBGGLFE-NLRVBDNBSA-N
XLogP4.67
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate with MolForge

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Related Compounds

4-fluoro-1-(2-methylpropyl)-N-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]piperidine-4-carboxamide
CID 138588494
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide
CID 166702107
4-fluoro-1-(2-methylpropyl)-N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]piperidine-4-carboxamide
CID 138590605
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
N-isoquinolin-3-yl-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166280089
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157134391
N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954663
6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954745
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,6-naphthyridin-7-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 138588276
4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide
CID 176547335
N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide
CID 138606091
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate?
The IUPAC name of 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate (CID 166702198) is 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate.
What is the SMILES notation for 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate?
The canonical SMILES for 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate is C=C(O/C(C)=N/C)c1ccc2cnc(NC(=O)C3(F)CCN(CC(C)C)CC3)cc2c1.
What is the InChIKey of 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate?
The InChIKey is XIKQYNJDBGGLFE-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-16(2)15-29-10-8-24(25,9-11-29)23(30)28-22-13-21-12-19(6-7-20(21)14-27-22)17(3)31-18(4)26-5/h6-7,12-14,16H,3,8-11,15H2,1-2,4-5H3,(H,27,28,30)/b26-18+.
What are the key properties of 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate?
1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate has a molecular weight of 426.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate is sourced from PubChem (CID 166702198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).