JDC

(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Created: 2012-02-02
Last modified:  2012-02-02

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count4
Bond Count76
Aromatic Bond Count12
2D diagram of JDC
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Chemical Component Summary

Name(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Systematic Name (OpenEye OEToolkits)(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]-3-methyl-butan-2-yl]-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
FormulaC28 H39 N3 O3
Molecular Weight465.628
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(CN2CCC(c1cccc(O)c1)(C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4
SMILESCACTVS3.370CC(C)[CH](CN1CC[C](C)([CH](C)C1)c2cccc(O)c2)NC(=O)[CH]3Cc4ccc(O)cc4CN3
SMILESOpenEye OEToolkits1.7.6CC1CN(CCC1(C)c2cccc(c2)O)CC(C(C)C)NC(=O)C3Cc4ccc(cc4CN3)O
Canonical SMILESCACTVS3.370 CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4ccc(cc4CN3)O
InChIInChI1.03 InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
InChIKeyInChI1.03 ZLVXBBHTMQJRSX-VMGNSXQWSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL415247
PubChem 9956146
ChEMBL CHEMBL415247