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Molecule
Vesnarinone
CAS: 81840-15-5 · C22H25N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81840-15-5
- Molecular Formula
- C22H25N3O4
- Molecular Mass
- 395.46 g/mol
Identifiers
CAS Registry Number
81840-15-5
SMILES
COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC
InChI Key
ZVNYJIZDIRKMBF-UHFFFAOYSA-N
InChI
InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)
Names and Synonyms
- Vesnarinone Synonym
- 2(1H)-Quinolinone, 6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydro- Synonym
- Piperazine, 1-(3,4-dimethoxybenzoyl)-4-(1,2,3,4-tetrahydro-2-oxo-6-quinolinyl)- Synonym
- 6-[4-(3,4-Dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydro-2(1H)-quinolinone Synonym
- OPC 8212 Synonym
- Vesnarinone Synonym
- Arkin Synonym
- Pieranometazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.46 g/mol | CAS Common Chemistry |
| 395.4590000000002 g/mol | RDKit | |
| 395.459 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C(OC)=C1)N2CCN(C3=CC=C4NC(=O)CCC4=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26) | CAS Common Chemistry |
| InChI Key | InChIKey=ZVNYJIZDIRKMBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238.1-239.5 °C | CAS Common Chemistry |
| Name | Vesnarinone | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.11 Ų | RDKit |
| 70.65 Ų | chempirical lib | |
| LogP | 2.5509000000000004 | RDKit |
| 2.5509 | RDKit | |
| Molar Refractivity | 111.05520000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 395.18450628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 395.46 g/mol. Edit any field — others recompute live.
