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Molecule
(7As,13Ar,13Br,13Cr)-Dodecahydro-1H,5H,10H-Dipyrido[2,1-F:3′,2′,1′-Ij][1,6]Naphthyridin-10-One
CAS: 641-39-4 · C15H24N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 641-39-4
- Molecular Formula
- C15H24N2O
- Molecular Mass
- 248.37 g/mol
Identifiers
CAS Registry Number
641-39-4
SMILES
O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34
InChI Key
ZSBXGIUJOOQZMP-KYEXWDHISA-N
InChI
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+/m0/s1
Names and Synonyms
- (7As,13Ar,13Br,13Cr)-Dodecahydro-1H,5H,10H-Dipyrido[2,1-F:3′,2′,1′-Ij][1,6]Naphthyridin-10-One Systematic Name
- 1H,5H,10H-Dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one, dodecahydro-, (7aS,13aR,13bR,13cR)- Synonym
- Allomatrine Synonym
- Matridin-15-one, (6β)- Synonym
- (7aS,13aR,13bR,13cR)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one Synonym
- 6-Allomatrine Synonym
- 6β-Matrine Synonym
- (+)-6-Allomatrine Synonym
- Tetrahydroisosophoramine Synonym
- (+)-Allomatrine Synonym
- 1H,5H,10H-Dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one, dodecahydro-, [7aS-(7aα,13aβ,13bα,13cβ)]- Synonym
- Allmatrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.37 g/mol | CAS Common Chemistry |
| 248.36999999999995 g/mol | RDKit | |
| Canonical SMILES | O=C1N2CC3CCCN4CCCC(C2CCC1)C43 | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSBXGIUJOOQZMP-KYEXWDHISA-N | CAS Common Chemistry |
| Melting Point | 103-105 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | (7aS,13aR,13bR,13cR)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.550000000000004 Ų | RDKit |
| 23.55 Ų | RDKit | |
| 23.09 Ų | chempirical lib | |
| LogP | 1.8717 | RDKit |
| Molar Refractivity | 70.16100000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 248.188863388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 248.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24N2O.
