H8G

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Summary

Name:N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
Synonyms:lisuride
Formula:C20 H26 N4 O
Formal charge:0
Molecular weight:338.447 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
OpenEye OEToolkits2.0.63-[(6~{a}~{R},9~{S})-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinolin-9-yl]-1,1-diethyl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3
InChIInChI1.03InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
InChIKeyInChI1.03BKRGVLQUQGGVSM-KBXCAEBGSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
SMILESCACTVS3.385CCN(CC)C(=O)N[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
SMILES_CANONICALOpenEye OEToolkits2.0.6CCN(CC)C(=O)N[C@@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
SMILESOpenEye OEToolkits2.0.6CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C
167132
PDB entries from 2020-07-29