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Molecule
Elacridar
CAS: 143664-11-3 · C34H33N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 143664-11-3
- Molecular Formula
- C34H33N3O5
- Molecular Mass
- 563.65 g/mol
Identifiers
CAS Registry Number
143664-11-3
SMILES
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
InChI Key
OSFCMRGOZNQUSW-UHFFFAOYSA-N
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)
Names and Synonyms
- Elacridar Common Name
- 4-Acridinecarboxamide, N-[4-[2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-9,10-dihydro-5-methoxy-9-oxo- Synonym
- N-[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-9,10-dihydro-5-methoxy-9-oxo-4-acridinecarboxamide Synonym
- GF 120918 Synonym
- GG 918 Synonym
- Elacridar Synonym
- GW 0918 Synonym
- GF 129018 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 563.65 g/mol | CAS Common Chemistry |
| 563.6540000000001 g/mol | RDKit | |
| 563.654 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 |
| 92.89 Ų | RDKit | |
| 88.87 Ų | chempirical lib | |
| LogP | 5.5602000000000045 | RDKit |
| 5.5602 | RDKit | |
| Molar Refractivity | 165.25289999999964 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 563.242021156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 563.65 g/mol. Edit any field — others recompute live.
