Back to Search
Molecule
(3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-Tetrahydro-6-Methoxy-5-(Phenylmethoxy)-3-Isoquinolinecarboxylic Acid
CAS: 1316755-16-4 · C32H29NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1316755-16-4
- Molecular Formula
- C32H29NO5
- Molecular Mass
- 507.59 g/mol
Identifiers
CAS Registry Number
1316755-16-4
SMILES
COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChI Key
GHBCIXGRCZIPNQ-MHZLTWQESA-N
InChI
InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
Names and Synonyms
- (3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-Tetrahydro-6-Methoxy-5-(Phenylmethoxy)-3-Isoquinolinecarboxylic Acid Systematic Name
- 3-Isoquinolinecarboxylic acid, 2-(2,2-diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-, (3S)- Synonym
- (3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid Synonym
- Olodanrigan Synonym
- EMA 401 Synonym
- (S)-2-(Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.59 g/mol | CAS Common Chemistry |
| 507.5860000000002 g/mol | RDKit | |
| 507.586 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(C=2C=CC=CC2)C=3C=CC=CC3)CC4=CC=C(OC)C(OCC=5C=CC=CC5)=C4C1 | CAS Common Chemistry |
| InChI | InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GHBCIXGRCZIPNQ-MHZLTWQESA-N | CAS Common Chemistry |
| Name | (3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 76.07000000000001 Ų | RDKit |
| 76.07 Ų | RDKit | |
| 75.84 Ų | chempirical lib | |
| LogP | 5.444200000000005 | RDKit |
| 5.4442 | RDKit | |
| Molar Refractivity | 144.17279999999982 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 507.204573028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 507.59 g/mol. Edit any field — others recompute live.
