DIQ
2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
Created: | 1999-07-08 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 33 |
Chiral Atom Count | 3 |
Bond Count | 34 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID |
Systematic Name (OpenEye OEToolkits) | (2R,3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid |
Formula | C11 H19 N O2 |
Molecular Weight | 197.274 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C2N(CC1CCCCC1C2)C |
SMILES | CACTVS | 3.341 | CN1C[CH]2CCCC[CH]2C[CH]1C(O)=O |
SMILES | OpenEye OEToolkits | 1.5.0 | CN1CC2CCCCC2CC1C(=O)O |
Canonical SMILES | CACTVS | 3.341 | CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=O |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C[N@@]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C11H19NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1 |
InChIKey | InChI | 1.03 | YKQLYDHGCIEUMU-AEJSXWLSSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 5288070 |