(E)-but-2-enedioic acid; methyl 6-[3-[(4-acetamido-5-chloranyl-2-methoxy-phenyl)carbonylamino]-9-azabicyclo[3.3.1]nonan-9-yl]hexanoate

Systemtic Name: (E)-but-2-enedioic acid; methyl 6-[3-[(4-acetamido-5-chloranyl-2-methoxy-phenyl)carbonylamino]-9-azabicyclo[3.3.1]nonan-9-yl]hexanoate Openeye Name: fumaric acid; methyl 6-[3-[(4-acetamido-5-chloro-2-methoxy-benzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]hexanoate CAS Name: 6-[3-[[(4-acetamido-5-chloro-2-methoxyphenyl)-oxomethyl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]hexanoic acid methyl ester; (E)-2-butenedioic acid IUPAC Name: (E)-but-2-enedioic acid; methyl 6-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]hexanoate Traditional Name: 6-[3-[(4-acetamido-5-chloro-2-methoxy-benzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]hexanoic acid methyl ester; fumaric acid Formula: C29H40ClN3O9 MolecularWeight: 610.0956

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=C(C(=C1)OC)C(=O)NC2CC3CCCC(C2)N3CCCCCC(=O)OC)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(=O)NC1=C(C=C(C(=C1)OC)C(=O)NC2CC3CCCC(C2)N3CCCCCC(=O)OC)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C25H36ClN3O5.C4H4O4/c1-16(30)27-22-15-23(33-2)20(14-21(22)26)25(32)28-17-12-18-8-7-9-19(13-17)29(18)11-6-4-5-10-24(31)34-3;5-3(6)1-2-4(7)8/h14-15,17-19H,4-13H2,1-3H3,(H,27,30)(H,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+