4-[3-(2-methoxyphenyl)acryloyl]-1-methyl-5,6,7,8-tetrahydro-3(2H)-isoquinolinone
Basic information
- CAS
5401-25-2- Standard SMILES
COc1ccccc1/C=C/C(=O)c1c2c(c(C)[nH]c1=O)CCCC2- InChIKey
MCVQZEIYWZQXKB-VAWYXSNFSA-N- Molecular formula
- C20H21NO3
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.15214353
Names & identifiers
- Preferred name
- 4-[3-(2-methoxyphenyl)acryloyl]-1-methyl-5,6,7,8-tetrahydro-3(2H)-isoquinolinone
- IUPAC
- 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
Names & synonyms
MLS0005756035401-25-24-[3-(2-methoxyphenyl)acryloyl]-1-methyl-5,6,7,8-tetrahydro-3(2H)-isoquinolinoneSMR0001857414-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-oneOpera_ID_1076CHEMBL1525487BDBM48699cid_5339344DTXSID90416838HMS2433O23CCG-8033
Show more names
STK374914AKOS005447436BIM-0020031.P001ST50912566SR-01000682022-24-[(E)-3-(2-methoxyphenyl)acryloyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one4-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-2,5,6,7,8-pentahydroisoquino lin-3-one4-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-3(2H)-one
Database identifiers
- CAS
5401-25-2- PubChem CID
- 5339344
- DTXSID
DTXSID90416838- ChEMBL
CHEMBL1525487
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 627
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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