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Elacridar
CAS: 143664-11-3 | C34H33N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143664-11-3
Molecular Formula:
C34H33N3O5
Molecular Mass:
563.65 g/mol
Names and Synonyms:
Elacridar
4-Acridinecarboxamide, N-[4-[2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-9,10-dihydro-5-methoxy-9-oxo-
N-[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-9,10-dihydro-5-methoxy-9-oxo-4-acridinecarboxamide
GF 120918
GG 918
Elacridar
GW 0918
GF 129018
Identifiers:
SMILES:
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
InChI:
InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 563.65 g/mol | CAS Common Chemistry |
| 563.6540000000001 g/mol | RDKit | |
| 563.242021156 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)CCN2CC3=CC(OC)=C(OC)C=C3CC2)C4=CC=CC=5C(=O)C=6C=CC=C(OC)C6NC45 | CAS Common Chemistry |
| InChI | InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) | CAS Common Chemistry |
| InChI Key | InChIKey=OSFCMRGOZNQUSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Elacridar | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 92.89000000000001 Ų | RDKit |
| LogP | 5.5602000000000045 | RDKit |
| Molar Refractivity | 165.25289999999964 | RDKit |
