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G3X

Summary
Name:(4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol
Synonyms:(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-[3-(1-piperidinyl)propyl]-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol
Formula:C24 H34 N2 O3
Formal charge:0
Formula weight:398.538 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.02(4aS,6R,8aS)-3-methoxy-11-[3-(piperidin-1-yl)propyl]-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol (non-preferred name)

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02OC2C=CC41c3c(ccc(OC)c3OC1C2)CN(CC4)CCCN5CCCCC5
SMILES_CANONICALCACTVS3.352COc1ccc2CN(CCCN3CCCCC3)CC[C@@]45C=C[C@H](O)C[C@@H]4Oc1c25
SMILESCACTVS3.352COc1ccc2CN(CCCN3CCCCC3)CC[C]45C=C[CH](O)C[CH]4Oc1c25
SMILES_CANONICALOpenEye OEToolkits1.7.0COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@](C2)CCCN5CCCCC5)C=C[C@@H](C4)O
SMILESOpenEye OEToolkits1.7.0COc1ccc2c3c1OC4C3(CCN(C2)CCCN5CCCCC5)C=CC(C4)O
InChIInChI1.03InChI=1S/C24H34N2O3/c1-28-20-7-6-18-17-26(14-5-13-25-11-3-2-4-12-25)15-10-24-9-8-19(27)16-21(24)29-23(20)22(18)24/h6-9,19,21,27H,2-5,10-17H2,1H3/t19-,21-,24-/m0/s1
InChIKeyInChI1.03JIMPGPISVDHAIE-PTLVVNQVSA-N

246704

PDB entries from 2025-12-24

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