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Molecule
Motesanib
CAS: 453562-69-1 · C22H23N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 453562-69-1
- Molecular Formula
- C22H23N5O
- Molecular Mass
- 373.46 g/mol
Identifiers
CAS Registry Number
453562-69-1
SMILES
CC1(C)CNc2cc(N=C(O)c3cccnc3NCc3ccncc3)ccc21
InChI Key
RAHBGWKEPAQNFF-UHFFFAOYSA-N
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)
Names and Synonyms
- Motesanib Common Name
- 3-Pyridinecarboxamide, N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-[(4-pyridinylmethyl)amino]- Synonym
- AMG 706 Synonym
- Motesanib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.46 g/mol | CAS Common Chemistry |
| 373.4600000000001 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 |
| 81.37 Ų | chempirical lib | |
| LogP | 4.428100000000002 | RDKit |
| 4.4281 | RDKit | |
| Molar Refractivity | 112.58420000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 373.19026035600007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 373.46 g/mol. Edit any field — others recompute live.
