B3O
(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
| Created: | 2019-01-10 |
| Last modified: | 2019-07-17 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 50 |
| Chiral Atom Count | 5 |
| Bond Count | 53 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | (1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione |
| Systematic Name (OpenEye OEToolkits) | (3~{R},4'~{S},4'~{a}~{R},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione |
| Formula | C22 H25 N O2 |
| Molecular Weight | 335.439 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C |
| SMILES | CACTVS | 3.385 | C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O)NC=C(C3=O)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCCC2C1C3(C(C=C2)C)C(=O)C(=CNC3=O)c4ccccc4 |
| Canonical SMILES | CACTVS | 3.385 | C[C@H]1CCC[C@H]2C=C[C@@H](C)[C@]3([C@H]12)C(=O)NC=C(C3=O)c4ccccc4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | C[C@H]1CCC[C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C)C(=O)C(=CNC3=O)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | BELTVPCRHYWOEN-HPLJPIIASA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 138753135 |
