| CAS Number | 1380548-02-6 |
| Catalog Number | AG00A0F5 |
| Chemical Name | [3-[[4-(1,1-Dimethylethoxy)phenoxy]methyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-naphthalenylmethanone |
| IUPAC Name | [3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone |
| InChI | InChI=1S/C31H31NO3/c1-31(2,3)35-27-17-15-26(16-18-27)34-21-25-19-23-10-4-5-11-24(23)20-32(25)30(33)29-14-8-12-22-9-6-7-13-28(22)29/h4-18,25H,19-21H2,1-3H3 |
| InChI Key | MOPAGKWBFUICQT-UHFFFAOYSA-N |
| MDL Number | MFCD31544491 |
| Molecular Formula | C31H31NO3 |
| Molecular Weight | 465.5827 |
| SMILES | O=C(c1cccc2c1cccc2)N1Cc2ccccc2CC1COc1ccc(cc1)OC(C)(C)C |
| Synonyms | CHEMBL2030075,
1380548-02-6,
[3-[[4-(1,1-Dimethylethoxy)phenoxy]methyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-naphthalenylmethanone,
BDBM50383676,
AKOS032962870,
SB19175,
NCGC00384203-01,
SR 10067,
3-[4-(tert-butoxy)phenoxymethyl]-2-(naphthalene-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline,
|
| Complexity | 694 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 465.23g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 465.593g/mol |
| Monoisotopic Mass | 465.23g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 38.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number