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Molecule
Pk-11195
CAS: 85532-75-8 · C21H21ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85532-75-8
- Molecular Formula
- C21H21ClN2O
- Molecular Mass
- 352.87 g/mol
Identifiers
CAS Registry Number
85532-75-8
SMILES
CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChI Key
RAVIZVQZGXBOQO-UHFFFAOYSA-N
InChI
InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
Names and Synonyms
- Pk-11195 Common Name
- 3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)- Synonym
- 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide Synonym
- PK 11195 Synonym
- RP 52028 Synonym
- N-Methyl-N-(1-methylpropyl)-1-(2-chlorophenyl)isoquinoline-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.87 g/mol | CAS Common Chemistry |
| 352.86500000000007 g/mol | RDKit | |
| 352.865 g/mol | RDKit | |
| 352.862 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/PK-11195 | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1N=C(C=2C=CC=CC2Cl)C=3C=CC=CC3C1)N(C)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RAVIZVQZGXBOQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide | CAS Common Chemistry |
| PK-11195 | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 33.2 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 5.425700000000005 | RDKit |
| 5.4257 | RDKit | |
| Molar Refractivity | 104.03550000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 352.13424097200004 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 |
|---|
200 ppm
180
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20
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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 = 352.87 g/mol. Edit any field — others recompute live.
