A1BEI

methyl 3-[(7M)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-imidazo[4,5-c]quinolin-2-yl]propanoate

Created:2024-10-29
Last modified:  2025-01-22

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count3
Bond Count93
Aromatic Bond Count26
2D diagram of A1BEI
Toggle HydrogenToggle Labels

Chemical Component Summary

Namemethyl 3-[(7M)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-imidazo[4,5-c]quinolin-2-yl]propanoate
Systematic Name (OpenEye OEToolkits)methyl 3-[1-[(1~{R},4~{R},5~{S})-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoranyl-7-(3-oxidanylnaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]propanoate
FormulaC37 H38 F N7 O3
Molecular Weight647.741
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CN(C)C1CN(C1)c1nc2c(F)c(c3cc(O)cc4ccccc43)c(CCC#N)cc2c2c1nc(CCC(=O)OC)n2C1C2CC1NC2
SMILESCACTVS3.385COC(=O)CCc1nc2c(nc3c(F)c(c(CCC#N)cc3c2n1[CH]4[CH]5CN[CH]4C5)c6cc(O)cc7ccccc67)N8C[CH](C8)N(C)C
SMILESOpenEye OEToolkits3.1.0.0CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)CCC#N)n(c(n3)CCC(=O)OC)C7C8CC7NC8
Canonical SMILESCACTVS3.385 COC(=O)CCc1nc2c(nc3c(F)c(c(CCC#N)cc3c2n1[C@H]4[C@H]5CN[C@@H]4C5)c6cc(O)cc7ccccc67)N8C[C@H](C8)N(C)C
Canonical SMILESOpenEye OEToolkits3.1.0.0 CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)CCC#N)n(c(n3)CCC(=O)OC)[C@H]7[C@@H]8C[C@H]7NC8
InChIInChI1.06 InChI=1S/C37H38FN7O3/c1-43(2)23-18-44(19-23)37-34-36(45(35-22-15-28(35)40-17-22)29(41-34)10-11-30(47)48-3)27-14-21(8-6-12-39)31(32(38)33(27)42-37)26-16-24(46)13-20-7-4-5-9-25(20)26/h4-5,7,9,13-14,16,22-23,28,35,40,46H,6,8,10-11,15,17-19H2,1-3H3/t22-,28-,35+/m1/s1
InChIKeyInChI1.06 APCQXEIKSDWIBA-BLLMFBIISA-N