| CAS Number | 124236-61-9 |
| Catalog Number | AG000LRA(AGN-PC-00ADEW) |
| Chemical Name | 3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-(1-methylpropyl)- |
| IUPAC Name | N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide |
| InChI | InChI=1S/C20H19ClN2O/c1-3-13(2)22-20(24)18-12-14-8-4-5-9-15(14)19(23-18)16-10-6-7-11-17(16)21/h4-13H,3H2,1-2H3,(H,22,24) |
| InChI Key | XXSIYNJKCPZOFQ-UHFFFAOYSA-N |
| MDL Number | MFCD01317860 |
| Molecular Formula | C20H19ClN2O |
| Molecular Weight | 338.8307 |
| SMILES | CCC(NC(=O)c1cc2ccccc2c(n1)c1ccccc1Cl)C |
| Synonyms | CHEMBL179861,
3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-(1-methylpropyl)-,
124236-61-9,
N-sec-Butyl-1-(2-chlorophenyl)isoquinoline-3-carboxamide,
1-(2-CHLOROPHENYL)-N-(1-METHYLPROPYL)-ISOQUINOLINE-3-CARBOXAMIDE,
157809-85-3,
ACMC-1C1J3,
SCHEMBL1170339,
CTK0C2644,
XXSIYNJKCPZOFQ-UHFFFAOYSA-N,
BDBM50180870,
AKOS030541665,
1-(2-chlorophenyl)-N-(1-methylpropyl)-3-isoquinoline carboxamide,
1-(2-chlorophenyl)-n-(1-methylpropyl)-3-isoquinolinecarboxamide,
1-[2-chlorophenyl]-N-[1-methyl-propyl]-3-isoquinoline carboxamide,
CID11500992,
N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide,
85532-75-8,
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| Complexity | 430 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 338.119g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 338.835g/mol |
| Monoisotopic Mass | 338.119g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 42A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.3 |
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Certificate of Analysis
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