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Sotrastaurin
CAS: 425637-18-9 | C25H22N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
425637-18-9
Molecular Formula:
C25H22N6O2
Molecular Mass:
438.49 g/mol
Names and Synonyms:
Sotrastaurin
1H-Pyrrole-2,5-dione, 3-(1H-indol-3-yl)-4-[2-(4-methyl-1-piperazinyl)-4-quinazolinyl]-
3-(1H-Indol-3-yl)-4-[2-(4-methyl-1-piperazinyl)-4-quinazolinyl]-1H-pyrrole-2,5-dione
Sotrastaurin
3-(1H-Indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
Identifiers:
SMILES:
CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(O)=NC3=O)c3ccccc3n2)CC1
InChI:
InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 438.49 g/mol | CAS Common Chemistry |
| 438.49100000000027 g/mol | RDKit | |
| 438.180423944 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(C2=CNC=3C=CC=CC32)=C1C=4N=C(N=C5C=CC=CC54)N6CCN(C)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=OAVGBZOFDPFGPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sotrastaurin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 97.71 Ų | RDKit |
| LogP | 3.2704000000000013 | RDKit |
| Molar Refractivity | 129.43150000000003 | RDKit |
