DIQ

2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count3
Bond Count34
Aromatic Bond Count0
2D diagram of DIQ

Chemical Component Summary

Name2-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
FormulaC11 H19 N O2
Molecular Weight197.274
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C2N(CC1CCCCC1C2)C
SMILESCACTVS3.341CN1C[CH]2CCCC[CH]2C[CH]1C(O)=O
SMILESOpenEye OEToolkits1.5.0CN1CC2CCCCC2CC1C(=O)O
Canonical SMILESCACTVS3.341 CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[N@@]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChIInChI1.03 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
InChIKeyInChI1.03 YKQLYDHGCIEUMU-AEJSXWLSSA-N

Related Resource References

Resource NameReference
PubChem 5288070