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O4S

Summary
Name:N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide
Formula:C28 H34 N4 O3
Formal charge:0
Formula weight:474.595 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide
OpenEye OEToolkits2.0.72-[(6~{a}~{R})-6-oxidanylidene-3-pyrrolidin-1-ylcarbonyl-7,8,9,10-tetrahydro-6~{a}~{H}-pyrido[1,2-a]quinoxalin-5-yl]-~{N}-[(4-ethylphenyl)methyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2(N(c1cc(ccc1N3CCCCC23)C(N4CCCC4)=O)CC(NCc5ccc(CC)cc5)=O)=O
InChIInChI1.03InChI=1S/C28H34N4O3/c1-2-20-8-10-21(11-9-20)18-29-26(33)19-32-25-17-22(27(34)30-14-5-6-15-30)12-13-23(25)31-16-4-3-7-24(31)28(32)35/h8-13,17,24H,2-7,14-16,18-19H2,1H3,(H,29,33)/t24-/m1/s1
InChIKeyInChI1.03HPKMORZWWWMLAR-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.385CCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1
SMILESCACTVS3.385CCc1ccc(CNC(=O)CN2C(=O)[CH]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4CCCC[C@@H]4C2=O)C(=O)N5CCCC5
SMILESOpenEye OEToolkits2.0.7CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4CCCCC4C2=O)C(=O)N5CCCC5

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PDB entries from 2024-07-10

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