4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide

C302H311F10N21O19S6 — CID 160599866

IUPAC4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide
SMILESC.C.C.C.C.C.C.CC1(C)CCN(c2ccc(C(=O)NCc3ccc4ccc(CNCCSc5ccccc5)cc4c3)cc2)CC1.COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(CNC(=O)CCCN3C(=O)C(c4ccc(F)cc4F)=C(c4ccc(F)cc4F)C3=O)cc1)CC2.COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc1)CC2.COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(CNC(=O)c3ccc(N4CCC(C)(C)CC4)cc3)cc1)CC2.Cc1ccc(-c2ccc3c(c2)C(C(=O)NCc2ccc(CCCCSc4ccccc4)cc2)=CC3)cc1F.Cc1ccc(-c2ccc3c(c2)C(C(=O)NCc2ccc4ccc(CNCCSc5ccccc5)cc4c2)=CC3)cc1F.Cc1ccc(Cn2ccc3cc(C(=O)NCc4ccc(NCCSc5ccccc5)c([N+](=O)[O-])c4)ccc32)c(C(F)(F)F)c1.Cn1cc(C(=O)c2cccs2)c2cc(C(=O)NCc3ccc4ccc(CNCCSc5ccccc5)cc4c3)ccc21
InChIInChI=1S/C45H39F4N3O5.C39H45N3O3.C38H35FN2O3.C37H33FN2OS.C35H31N3O2S2.C34H32FNOS.C34H39N3OS.C33H29F3N4O3S.7CH4/c1-56-38-21-30-18-20-51(43(29-7-4-3-5-8-29)35(30)24-39(38)57-2)26-28-12-10-27(11-13-28)25-50-40(53)9-6-19-52-44(54)41(33-16-14-31(46)22-36(33)48)42(45(52)55)34-17-15-32(47)23-37(34)49;1-39(2)19-22-41(23-20-39)33-16-14-31(15-17-33)38(43)40-26-28-10-12-29(13-11-28)27-42-21-18-32-24-35(44-3)36(45-4)25-34(32)37(42)30-8-6-5-7-9-30;1-43-35-22-32-20-21-41(37(30-6-4-3-5-7-30)34(32)23-36(35)44-2)25-27-10-8-26(9-11-27)24-40-38(42)31-14-12-28(13-15-31)29-16-18-33(39)19-17-29;1-25-7-10-31(22-36(25)38)30-14-13-29-15-16-34(35(29)21-30)37(41)40-24-27-9-12-28-11-8-26(19-32(28)20-27)23-39-17-18-42-33-5-3-2-4-6-33;1-38-23-31(34(39)33-8-5-16-42-33)30-20-27(13-14-32(30)38)35(40)37-22-25-10-12-26-11-9-24(18-28(26)19-25)21-36-15-17-41-29-6-3-2-4-7-29;1-24-10-15-29(22-33(24)35)28-17-16-27-18-19-31(32(27)21-28)34(37)36-23-26-13-11-25(12-14-26)7-5-6-20-38-30-8-3-2-4-9-30;1-34(2)16-19-37(20-17-34)31-14-12-29(13-15-31)33(38)36-25-27-9-11-28-10-8-26(22-30(28)23-27)24-35-18-21-39-32-6-4-3-5-7-32;1-22-7-9-26(28(17-22)33(34,35)36)21-39-15-13-24-19-25(10-12-30(24)39)32(41)38-20-23-8-11-29(31(18-23)40(42)43)37-14-16-44-27-5-3-2-4-6-27;;;;;;;/h3-5,7-8,10-17,21-24,43H,6,9,18-20,25-26H2,1-2H3,(H,50,53);5-17,24-25,37H,18-23,26-27H2,1-4H3,(H,40,43);3-19,22-23,37H,20-21,24-25H2,1-2H3,(H,40,42);2-14,16,19-22,39H,15,17-18,23-24H2,1H3,(H,40,41);2-14,16,18-20,23,36H,15,17,21-22H2,1H3,(H,37,40);2-4,8-17,19,21-22H,5-7,18,20,23H2,1H3,(H,36,37);3-15,22-23,35H,16-21,24-25H2,1-2H3,(H,36,38);2-13,15,17-19,37H,14,16,20-21H2,1H3,(H,38,41);7*1H4
InChIKeyRECZPLHJWFATDW-UHFFFAOYSA-N
MW4921.32 g/mol
LogP66.27
Rot. Bonds83

About 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide

4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide (PubChem CID 160599866) has the molecular formula C302H311F10N21O19S6 and a molecular weight of 4921.32 g/mol. Its IUPAC name is 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide
PubChem CID160599866
Molecular FormulaC302H311F10N21O19S6
Molecular Weight4921.32 g/mol
Exact Mass4917.22
IUPAC Name4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide
SMILESC.C.C.C.C.C.C.CC1(C)CCN(c2ccc(C(=O)NCc3ccc4ccc(CNCCSc5ccccc5)cc4c3)cc2)CC1.COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(CNC(=O)CCCN3C(=O)C(c4ccc(F)cc4F)=C(c4ccc(F)cc4F)C3=O)cc1)CC2.COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc1)CC2.COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(CNC(=O)c3ccc(N4CCC(C)(C)CC4)cc3)cc1)CC2.Cc1ccc(-c2ccc3c(c2)C(C(=O)NCc2ccc(CCCCSc4ccccc4)cc2)=CC3)cc1F.Cc1ccc(-c2ccc3c(c2)C(C(=O)NCc2ccc4ccc(CNCCSc5ccccc5)cc4c2)=CC3)cc1F.Cc1ccc(Cn2ccc3cc(C(=O)NCc4ccc(NCCSc5ccccc5)c([N+](=O)[O-])c4)ccc32)c(C(F)(F)F)c1.Cn1cc(C(=O)c2cccs2)c2cc(C(=O)NCc3ccc4ccc(CNCCSc5ccccc5)cc4c3)ccc21
InChIInChI=1S/C45H39F4N3O5.C39H45N3O3.C38H35FN2O3.C37H33FN2OS.C35H31N3O2S2.C34H32FNOS.C34H39N3OS.C33H29F3N4O3S.7CH4/c1-56-38-21-30-18-20-51(43(29-7-4-3-5-8-29)35(30)24-39(38)57-2)26-28-12-10-27(11-13-28)25-50-40(53)9-6-19-52-44(54)41(33-16-14-31(46)22-36(33)48)42(45(52)55)34-17-15-32(47)23-37(34)49;1-39(2)19-22-41(23-20-39)33-16-14-31(15-17-33)38(43)40-26-28-10-12-29(13-11-28)27-42-21-18-32-24-35(44-3)36(45-4)25-34(32)37(42)30-8-6-5-7-9-30;1-43-35-22-32-20-21-41(37(30-6-4-3-5-7-30)34(32)23-36(35)44-2)25-27-10-8-26(9-11-27)24-40-38(42)31-14-12-28(13-15-31)29-16-18-33(39)19-17-29;1-25-7-10-31(22-36(25)38)30-14-13-29-15-16-34(35(29)21-30)37(41)40-24-27-9-12-28-11-8-26(19-32(28)20-27)23-39-17-18-42-33-5-3-2-4-6-33;1-38-23-31(34(39)33-8-5-16-42-33)30-20-27(13-14-32(30)38)35(40)37-22-25-10-12-26-11-9-24(18-28(26)19-25)21-36-15-17-41-29-6-3-2-4-7-29;1-24-10-15-29(22-33(24)35)28-17-16-27-18-19-31(32(27)21-28)34(37)36-23-26-13-11-25(12-14-26)7-5-6-20-38-30-8-3-2-4-9-30;1-34(2)16-19-37(20-17-34)31-14-12-29(13-15-31)33(38)36-25-27-9-11-28-10-8-26(22-30(28)23-27)24-35-18-21-39-32-6-4-3-5-7-32;1-22-7-9-26(28(17-22)33(34,35)36)21-39-15-13-24-19-25(10-12-30(24)39)32(41)38-20-23-8-11-29(31(18-23)40(42)43)37-14-16-44-27-5-3-2-4-6-27;;;;;;;/h3-5,7-8,10-17,21-24,43H,6,9,18-20,25-26H2,1-2H3,(H,50,53);5-17,24-25,37H,18-23,26-27H2,1-4H3,(H,40,43);3-19,22-23,37H,20-21,24-25H2,1-2H3,(H,40,42);2-14,16,19-22,39H,15,17-18,23-24H2,1H3,(H,40,41);2-14,16,18-20,23,36H,15,17,21-22H2,1H3,(H,37,40);2-4,8-17,19,21-22H,5-7,18,20,23H2,1H3,(H,36,37);3-15,22-23,35H,16-21,24-25H2,1-2H3,(H,36,38);2-13,15,17-19,37H,14,16,20-21H2,1H3,(H,38,41);7*1H4
InChIKeyRECZPLHJWFATDW-UHFFFAOYSA-N
XLogP66.27
TPSA459.95 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds83
Heavy Atoms358
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004921.32
LogP ≤ 566.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Analyze 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide (CID 160599866) is 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide is C.C.C.C.C.C.C.CC1(C)CCN(c2ccc(C(=O)NCc3ccc4ccc(CNCCSc5ccccc5)cc4c3)cc2)CC1.COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(CNC(=O)CCCN3C(=O)C(c4ccc(F)cc4F)=C(c4ccc(F)cc4F)C3=O)cc1)CC2.COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc1)CC2.COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1ccc(CNC(=O)c3ccc(N4CCC(C)(C)CC4)cc3)cc1)CC2.Cc1ccc(-c2ccc3c(c2)C(C(=O)NCc2ccc(CCCCSc4ccccc4)cc2)=CC3)cc1F.Cc1ccc(-c2ccc3c(c2)C(C(=O)NCc2ccc4ccc(CNCCSc5ccccc5)cc4c2)=CC3)cc1F.Cc1ccc(Cn2ccc3cc(C(=O)NCc4ccc(NCCSc5ccccc5)c([N+](=O)[O-])c4)ccc32)c(C(F)(F)F)c1.Cn1cc(C(=O)c2cccs2)c2cc(C(=O)NCc3ccc4ccc(CNCCSc5ccccc5)cc4c3)ccc21.
What is the InChIKey of 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide?
The InChIKey is RECZPLHJWFATDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39F4N3O5.C39H45N3O3.C38H35FN2O3.C37H33FN2OS.C35H31N3O2S2.C34H32FNOS.C34H39N3OS.C33H29F3N4O3S.7CH4/c1-56-38-21-30-18-20-51(43(29-7-4-3-5-8-29)35(30)24-39(38)57-2)26-28-12-10-27(11-13-28)25-50-40(53)9-6-19-52-44(54)41(33-16-14-31(46)22-36(33)48)42(45(52)55)34-17-15-32(47)23-37(34)49;1-39(2)19-22-41(23-20-39)33-16-14-31(15-17-33)38(43)40-26-28-10-12-29(13-11-28)27-42-21-18-32-24-35(44-3)36(45-4)25-34(32)37(42)30-8-6-5-7-9-30;1-43-35-22-32-20-21-41(37(30-6-4-3-5-7-30)34(32)23-36(35)44-2)25-27-10-8-26(9-11-27)24-40-38(42)31-14-12-28(13-15-31)29-16-18-33(39)19-17-29;1-25-7-10-31(22-36(25)38)30-14-13-29-15-16-34(35(29)21-30)37(41)40-24-27-9-12-28-11-8-26(19-32(28)20-27)23-39-17-18-42-33-5-3-2-4-6-33;1-38-23-31(34(39)33-8-5-16-42-33)30-20-27(13-14-32(30)38)35(40)37-22-25-10-12-26-11-9-24(18-28(26)19-25)21-36-15-17-41-29-6-3-2-4-7-29;1-24-10-15-29(22-33(24)35)28-17-16-27-18-19-31(32(27)21-28)34(37)36-23-26-13-11-25(12-14-26)7-5-6-20-38-30-8-3-2-4-9-30;1-34(2)16-19-37(20-17-34)31-14-12-29(13-15-31)33(38)36-25-27-9-11-28-10-8-26(22-30(28)23-27)24-35-18-21-39-32-6-4-3-5-7-32;1-22-7-9-26(28(17-22)33(34,35)36)21-39-15-13-24-19-25(10-12-30(24)39)32(41)38-20-23-8-11-29(31(18-23)40(42)43)37-14-16-44-27-5-3-2-4-6-27;;;;;;;/h3-5,7-8,10-17,21-24,43H,6,9,18-20,25-26H2,1-2H3,(H,50,53);5-17,24-25,37H,18-23,26-27H2,1-4H3,(H,40,43);3-19,22-23,37H,20-21,24-25H2,1-2H3,(H,40,42);2-14,16,19-22,39H,15,17-18,23-24H2,1H3,(H,40,41);2-14,16,18-20,23,36H,15,17,21-22H2,1H3,(H,37,40);2-4,8-17,19,21-22H,5-7,18,20,23H2,1H3,(H,36,37);3-15,22-23,35H,16-21,24-25H2,1-2H3,(H,36,38);2-13,15,17-19,37H,14,16,20-21H2,1H3,(H,38,41);7*1H4.
What are the key properties of 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide?
4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide has a molecular weight of 4921.32 g/mol, XLogP of 66.27, 83 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]butanamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide;N-[[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-4-(4-fluorophenyl)benzamide;4-(4,4-dimethylpiperidin-1-yl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]benzamide;6-(3-fluoro-4-methylphenyl)-N-[[4-(4-phenylsulfanylbutyl)phenyl]methyl]-3H-indene-1-carboxamide;6-(3-fluoro-4-methylphenyl)-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3H-indene-1-carboxamide;methane;1-methyl-N-[[7-[(2-phenylsulfanylethylamino)methyl]naphthalen-2-yl]methyl]-3-(thiophene-2-carbonyl)indole-5-carboxamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-N-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 160599866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).