QMN

ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate

Created:2014-09-05
Last modified:  2014-11-19

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count64
Aromatic Bond Count21
2D diagram of QMN
Toggle HydrogenToggle Labels

Chemical Component Summary

Nameethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
Systematic Name (OpenEye OEToolkits)ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxidanylidene-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-3-carboxylate
FormulaC27 H24 N4 O4
Molecular Weight468.504
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc(Oc5nc4ccccc4n5)ccc6
SMILESCACTVS3.385CCOC(=O)c1[nH]cc2[CH](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12
SMILESOpenEye OEToolkits1.7.6CCOC(=O)c1c2c(c[nH]1)C(C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5
Canonical SMILESCACTVS3.385 CCOC(=O)c1[nH]cc2[C@H](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12
Canonical SMILESOpenEye OEToolkits1.7.6 CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5
InChIInChI1.03 InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyInChI1.03 YXMQIWJYPNBZJS-QFIPXVFZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3393498
PubChem 49787166
ChEMBL CHEMBL3393498