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Molecule
Tariquidar
CAS: 206873-63-4 · C38H38N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 206873-63-4
- Molecular Formula
- C38H38N4O6
- Molecular Mass
- 646.74 g/mol
Identifiers
CAS Registry Number
206873-63-4
SMILES
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3N=C(O)c3cnc4ccccc4c3)cc1)CC2
InChI Key
LGGHDPFKSSRQNS-UHFFFAOYSA-N
InChI
InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
Names and Synonyms
- Tariquidar Synonym
- 3-Quinolinecarboxamide, N-[2-[[[4-[2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]amino]carbonyl]-4,5-dimethoxyphenyl]- Synonym
- N-[2-[[[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]amino]carbonyl]-4,5-dimethoxyphenyl]-3-quinolinecarboxamide Synonym
- XR 9576 Synonym
- Tariquidar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 646.74 g/mol | CAS Common Chemistry |
| 646.7440000000001 g/mol | RDKit | |
| 646.744 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC(OC)=C(OC)C=C1C(=O)NC2=CC=C(C=C2)CCN3CC4=CC(OC)=C(OC)C=C4CC3)C5=CN=C6C=CC=CC6=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | CAS Common Chemistry |
| InChI Key | InChIKey=LGGHDPFKSSRQNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tariquidar | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 114.74000000000001 Ų | RDKit |
| 114.74 Ų | RDKit | |
| 113.98 Ų | chempirical lib | |
| LogP | 6.758600000000007 | RDKit |
| 6.7586 | RDKit | |
| Molar Refractivity | 186.7409999999995 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2368 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 646.279134936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 646.74 g/mol. Edit any field — others recompute live.
