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Merimepodib
CAS: 198821-22-6 | C23H24N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
198821-22-6
Molecular Formula:
C23H24N4O6
Molecular Mass:
452.47 g/mol
Names and Synonyms:
Merimepodib
Carbamic acid, N-[[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, (3S)-tetrahydro-3-furanyl ester
Carbamic acid, [[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, tetrahydro-3-furanyl ester, (S)-
Carbamic acid, [[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, (3S)-tetrahydro-3-furanyl ester
VX 497
VI 21497
Merimepodib
Identifiers:
SMILES:
COc1cc(NC(O)=Nc2cccc(CN=C(O)O[C@H]3CCOC3)c2)ccc1-c1cnco1
InChI:
InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1
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 | 452.47 g/mol | CAS Common Chemistry |
| 452.46700000000027 g/mol | RDKit | |
| 452.169584488 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1COCC1)NCC=2C=CC=C(C2)NC(=O)NC=3C=CC(C=4OC=NC4)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBPUGFODGPKTDW-SFHVURJKSA-N | CAS Common Chemistry |
| Name | Merimepodib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 130.93 Ų | RDKit |
| LogP | 4.227300000000003 | RDKit |
| Molar Refractivity | 122.3563 | RDKit |
