2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

C222H267Cl2F7N26O25S — CID 160746262

IUPAC2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
SMILESCN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(CC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.CN1C[C@@H]2CC[C@H]1C(C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.Cc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(CC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=C(O)/C=C\C(=O)O.O=c1cc(NC2CCCN(Cc3ccc4c(c3)OCO4)C2)c2cc(Cl)ccc2o1
InChIInChI=1S/C34H51FN4O3.C32H44FN5O.C31H48FN5O3.C26H27FN2O.C25H24ClN3O3S.C24H26F2N4O.C24H22FNO5.C22H21ClN2O4.C4H4O4/c1-33(2,3)37-32(42)34(25-8-6-5-7-9-25)16-18-39(19-17-34)31(41)28(21-23-10-13-26(35)14-11-23)36-30(40)27-20-24-12-15-29(27)38(4)22-24;1-20-6-7-23(28(33)16-20)12-13-35-30(39)24-8-10-26(11-9-24)36-31(38-15-14-34-21(2)19-38)37-29-18-25-17-27(22(29)3)32(25,4)5;1-30(2,3)35-29(40)31(23-8-6-5-7-9-23)14-17-37(18-15-31)28(39)25(20-22-10-12-24(32)13-11-22)34-27(38)26-21-36(4)19-16-33-26;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-30(2)23-18-5-3-4-6-21(18)28-22(29-23)13-15-7-10-17(11-8-15)27-24(31)16-9-12-19(25)20(26)14-16;25-17-2-3-18-19(27)12-23(31-22(18)11-17)20(28)9-15-5-7-26(8-6-15)13-16-1-4-21-24(10-16)30-14-29-21;23-15-4-6-19-17(9-15)18(10-22(26)29-19)24-16-2-1-7-25(12-16)11-14-3-5-20-21(8-14)28-13-27-20;5-3(6)1-2-4(7)8/h10-11,13-14,24-25,27-29H,5-9,12,15-22H2,1-4H3,(H,36,40)(H,37,42);6-11,16,21-22,25,27,29,34H,12-15,17-19H2,1-5H3,(H,35,39)(H,36,37);10-13,23,25-26,33H,5-9,14-21H2,1-4H3,(H,34,38)(H,35,40);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);4-9,14-16H,2-3,10-13H2,1H3;3-6,9,12,14-15,17H,7-8,10-11,13H2,1-2H3,(H,27,31);1-4,10-12,15H,5-9,13-14H2;3-6,8-10,16,24H,1-2,7,11-13H2;1-2H,(H,5,6)(H,7,8)/b;;;;;;;;2-1-/t24-,27?,28-,29+;21-,22-,25+,27-,29?;25-,26+;18-;;;;;/m1011...../s1
InChIKeySDMSPCMCHKFITK-QTTHWXFPSA-N
MW3935.69 g/mol
LogP36.06
Rot. Bonds48

About 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (PubChem CID 160746262) has the molecular formula C222H267Cl2F7N26O25S and a molecular weight of 3935.69 g/mol. Its IUPAC name is 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.

Molecular Properties

Compound Name2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
PubChem CID160746262
Molecular FormulaC222H267Cl2F7N26O25S
Molecular Weight3935.69 g/mol
Exact Mass3931.94
IUPAC Name2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
SMILESCN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(CC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.CN1C[C@@H]2CC[C@H]1C(C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.Cc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(CC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=C(O)/C=C\C(=O)O.O=c1cc(NC2CCCN(Cc3ccc4c(c3)OCO4)C2)c2cc(Cl)ccc2o1
InChIInChI=1S/C34H51FN4O3.C32H44FN5O.C31H48FN5O3.C26H27FN2O.C25H24ClN3O3S.C24H26F2N4O.C24H22FNO5.C22H21ClN2O4.C4H4O4/c1-33(2,3)37-32(42)34(25-8-6-5-7-9-25)16-18-39(19-17-34)31(41)28(21-23-10-13-26(35)14-11-23)36-30(40)27-20-24-12-15-29(27)38(4)22-24;1-20-6-7-23(28(33)16-20)12-13-35-30(39)24-8-10-26(11-9-24)36-31(38-15-14-34-21(2)19-38)37-29-18-25-17-27(22(29)3)32(25,4)5;1-30(2,3)35-29(40)31(23-8-6-5-7-9-23)14-17-37(18-15-31)28(39)25(20-22-10-12-24(32)13-11-22)34-27(38)26-21-36(4)19-16-33-26;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-30(2)23-18-5-3-4-6-21(18)28-22(29-23)13-15-7-10-17(11-8-15)27-24(31)16-9-12-19(25)20(26)14-16;25-17-2-3-18-19(27)12-23(31-22(18)11-17)20(28)9-15-5-7-26(8-6-15)13-16-1-4-21-24(10-16)30-14-29-21;23-15-4-6-19-17(9-15)18(10-22(26)29-19)24-16-2-1-7-25(12-16)11-14-3-5-20-21(8-14)28-13-27-20;5-3(6)1-2-4(7)8/h10-11,13-14,24-25,27-29H,5-9,12,15-22H2,1-4H3,(H,36,40)(H,37,42);6-11,16,21-22,25,27,29,34H,12-15,17-19H2,1-5H3,(H,35,39)(H,36,37);10-13,23,25-26,33H,5-9,14-21H2,1-4H3,(H,34,38)(H,35,40);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);4-9,14-16H,2-3,10-13H2,1H3;3-6,9,12,14-15,17H,7-8,10-11,13H2,1-2H3,(H,27,31);1-4,10-12,15H,5-9,13-14H2;3-6,8-10,16,24H,1-2,7,11-13H2;1-2H,(H,5,6)(H,7,8)/b;;;;;;;;2-1-/t24-,27?,28-,29+;21-,22-,25+,27-,29?;25-,26+;18-;;;;;/m1011...../s1
InChIKeySDMSPCMCHKFITK-QTTHWXFPSA-N
XLogP36.06
TPSA598.86 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds48
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003935.69
LogP ≤ 536.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

Analyze 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide with MolForge

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Related Compounds

CID 157140034
CID 157140034
CID 157177709
CID 157177709
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
CID 157638806
CID 157750106
CID 157750106
CID 157906752
CID 157906752
CID 158451348
CID 158451348
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
CID 158602015
2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
CID 158893999
CID 159140626
CID 159140626
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
CID 159209383
CID 159217353
CID 159217353
CID 159267307
CID 159267307

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
The IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (CID 160746262) is 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.
What is the SMILES notation for 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
The canonical SMILES for 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(CC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.CN1C[C@@H]2CC[C@H]1C(C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.Cc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(CC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=C(O)/C=C\C(=O)O.O=c1cc(NC2CCCN(Cc3ccc4c(c3)OCO4)C2)c2cc(Cl)ccc2o1.
What is the InChIKey of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
The InChIKey is SDMSPCMCHKFITK-QTTHWXFPSA-N. The full InChI is InChI=1S/C34H51FN4O3.C32H44FN5O.C31H48FN5O3.C26H27FN2O.C25H24ClN3O3S.C24H26F2N4O.C24H22FNO5.C22H21ClN2O4.C4H4O4/c1-33(2,3)37-32(42)34(25-8-6-5-7-9-25)16-18-39(19-17-34)31(41)28(21-23-10-13-26(35)14-11-23)36-30(40)27-20-24-12-15-29(27)38(4)22-24;1-20-6-7-23(28(33)16-20)12-13-35-30(39)24-8-10-26(11-9-24)36-31(38-15-14-34-21(2)19-38)37-29-18-25-17-27(22(29)3)32(25,4)5;1-30(2,3)35-29(40)31(23-8-6-5-7-9-23)14-17-37(18-15-31)28(39)25(20-22-10-12-24(32)13-11-22)34-27(38)26-21-36(4)19-16-33-26;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-30(2)23-18-5-3-4-6-21(18)28-22(29-23)13-15-7-10-17(11-8-15)27-24(31)16-9-12-19(25)20(26)14-16;25-17-2-3-18-19(27)12-23(31-22(18)11-17)20(28)9-15-5-7-26(8-6-15)13-16-1-4-21-24(10-16)30-14-29-21;23-15-4-6-19-17(9-15)18(10-22(26)29-19)24-16-2-1-7-25(12-16)11-14-3-5-20-21(8-14)28-13-27-20;5-3(6)1-2-4(7)8/h10-11,13-14,24-25,27-29H,5-9,12,15-22H2,1-4H3,(H,36,40)(H,37,42);6-11,16,21-22,25,27,29,34H,12-15,17-19H2,1-5H3,(H,35,39)(H,36,37);10-13,23,25-26,33H,5-9,14-21H2,1-4H3,(H,34,38)(H,35,40);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);4-9,14-16H,2-3,10-13H2,1H3;3-6,9,12,14-15,17H,7-8,10-11,13H2,1-2H3,(H,27,31);1-4,10-12,15H,5-9,13-14H2;3-6,8-10,16,24H,1-2,7,11-13H2;1-2H,(H,5,6)(H,7,8)/b;;;;;;;;2-1-/t24-,27?,28-,29+;21-,22-,25+,27-,29?;25-,26+;18-;;;;;/m1011...../s1.
What are the key properties of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide has a molecular weight of 3935.69 g/mol, XLogP of 36.06, 48 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]amino]-6-chlorochromen-2-one;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is sourced from PubChem (CID 160746262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).