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Molecule
Methanone, [(4Ar,8As)-4-(4-Amino-6,7-Dimethoxy-2-Quinazolinyl)Octahydro-1(2H)-Quinoxalinyl]-2-Furanyl-, Hydrochloride (1:1), Rel-
CAS: 146929-33-1 · C23H28ClN5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 146929-33-1
- Molecular Formula
- C23H28ClN5O4
- Molecular Mass
- 473.96 g/mol
Identifiers
CAS Registry Number
146929-33-1
SMILES
COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)[nH]c(=N)c2cc1OC.Cl
InChI Key
SKDIDWRQDBIQBS-BUROELJPNA-N
InChI
InChI=1/C23H27N5O4.ClH/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18;/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26);1H/t16-,17+;/s2
Names and Synonyms
- Methanone, [(4Ar,8As)-4-(4-Amino-6,7-Dimethoxy-2-Quinazolinyl)Octahydro-1(2H)-Quinoxalinyl]-2-Furanyl-, Hydrochloride (1:1), Rel- Systematic Name
- Methanone, [(4aR,8aS)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)octahydro-1(2H)-quinoxalinyl]-2-furanyl-, hydrochloride (1:1), rel- Synonym
- Quinoxaline, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)decahydro-, monohydrochloride, cis- Synonym
- Quinoxaline, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)decahydro-, monohydrochloride, (4aR,8aS)-rel- Synonym
- Cyclazosin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.96 g/mol | CAS Common Chemistry |
| 473.9610000000003 g/mol | RDKit | |
| 473.961 g/mol | RDKit | |
| 504.881 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C=1OC=CC1)N2CCN(C=3N=C(N)C=4C=C(OC)C(OC)=CC4N3)C5CCCCC25 | CAS Common Chemistry |
| InChI | InChI=1/C23H27N5O4.ClH/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18;/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26);1H/t16-,17+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=SKDIDWRQDBIQBS-BUROELJPNA-N | CAS Common Chemistry |
| Name | Methanone, [(4aR,8aS)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)octahydro-1(2H)-quinoxalinyl]-2-furanyl-, hydrochloride (1:1), rel- | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 107.67999999999999 Ų | RDKit |
| 107.68 Ų | RDKit | |
| LogP | 3.3479700000000014 | RDKit |
| 3.348 | RDKit | |
| 3.42 | chempirical lib | |
| Molar Refractivity | 125.43490000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| Exact Mass | 473.182982056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 473.96 g/mol. Edit any field — others recompute live.
