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Motesanib
CAS: 453562-69-1 | C22H23N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
453562-69-1
Molecular Formula:
C22H23N5O
Molecular Mass:
373.46 g/mol
Names and Synonyms:
Motesanib
3-Pyridinecarboxamide, N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-[(4-pyridinylmethyl)amino]-
AMG 706
Motesanib
Identifiers:
SMILES:
CC1(C)CNc2cc(N=C(O)c3cccnc3NCc3ccncc3)ccc21
InChI:
InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)
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 | 373.46 g/mol | CAS Common Chemistry |
| 373.4600000000001 g/mol | RDKit | |
| 373.19026035600007 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Motesanib | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C2C(=C1)NCC2(C)C)C3=CC=CN=C3NCC=4C=CN=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=RAHBGWKEPAQNFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Motesanib | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 82.43 Ų | RDKit |
| LogP | 4.428100000000002 | RDKit |
| Molar Refractivity | 112.58420000000002 | RDKit |
