Back to Search
Molecule
Pagoclone
CAS: 133737-32-3 · C23H22ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133737-32-3
- Molecular Formula
- C23H22ClN3O2
- Molecular Mass
- 407.90 g/mol
Identifiers
CAS Registry Number
133737-32-3
SMILES
CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChI Key
HIUPRQPBWVEQJJ-UHFFFAOYNA-N
InChI
InChI=1/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
Names and Synonyms
- Pagoclone Synonym
- 1H-Isoindol-1-one, 2-(7-chloro-1,8-naphthyridin-2-yl)-2,3-dihydro-3-(5-methyl-2-oxohexyl)-, (+)- Synonym
- (+)-2-(7-Chloro-1,8-naphthyridin-2-yl)-2,3-dihydro-3-(5-methyl-2-oxohexyl)-1H-isoindol-1-one Synonym
- (+)-RP 59037 Synonym
- RP 62955 Synonym
- Pagoclone Synonym
- IP 456 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.90 g/mol | CAS Common Chemistry |
| 407.9010000000001 g/mol | RDKit | |
| 407.901 g/mol | RDKit | |
| 407.898 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(N1C=3N=C4N=C(Cl)C=CC4=CC3)CC(=O)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HIUPRQPBWVEQJJ-UHFFFAOYNA-N | CAS Common Chemistry |
| Name | Pagoclone | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 63.160000000000004 Ų | RDKit |
| 63.16 Ų | RDKit | |
| 61.87 Ų | chempirical lib | |
| LogP | 5.380100000000004 | RDKit |
| 5.3801 | RDKit | |
| Molar Refractivity | 114.23650000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 407.1400546240001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 407.90 g/mol. Edit any field — others recompute live.
