A1D55

(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

Created: 2024-02-12
Last modified:  2024-10-09

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count4
Bond Count74
Aromatic Bond Count23
2D diagram of A1D55
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Chemical Component Summary

Name(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Systematic Name (OpenEye OEToolkits)(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
FormulaC31 H28 N2 O7
Molecular Weight540.563
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26
SMILESOpenEye OEToolkits2.0.7COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Nc6ccc7c(c6)cccn7)OCO4
Canonical SMILESCACTVS3.385 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26
Canonical SMILESOpenEye OEToolkits2.0.7 COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)Nc6ccc7c(c6)cccn7)OCO4
InChIInChI1.06 InChI=1S/C31H28N2O7/c1-35-25-10-17(11-26(36-2)30(25)37-3)27-19-12-23-24(40-15-39-23)13-20(19)29(21-14-38-31(34)28(21)27)33-18-6-7-22-16(9-18)5-4-8-32-22/h4-13,21,27-29,33H,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1
InChIKeyInChI1.06 CKAQZFBCKGLIQY-MHTDFPPDSA-N

Related Resource References

Resource NameReference
PubChem 155517008
ChEMBL CHEMBL4444318