2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol

C265H273FN32O30 — CID 164997491

IUPAC2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCCO)c(OC)c4)c3C)c2C)cc(OC)c1CCCCO.Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CNCCO)cc(C)c2o1.Cc1c(-c2ccccc2)cccc1-c1cn2nc(CNCCO)cnc2n1.Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCC#N)cc2o1.Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccc2o1.Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)nc(C)n2n1.Cc1c(-c2ccccc2)cccc1-c1nc2ccc(CNCCO)cn2n1.Cc1c(-c2nc3cc(CNCCO)c(OCC#N)cc3o2)cccc1-c1ccccc1F.Cc1cc(CCCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)cc3C)c2C)c1C.N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2c(C#N)cc(CNCCO)cn2n1
InChIInChI=1S/C39H49NO8.C37H45NO4.C26H26N2O4.C25H22FN3O3.C25H20N6O3.C25H23N3O3.C23H22N2O2.C22H23N5O.C22H22N4O.C21H21N5O/c1-26-28(24-47-30-19-36(43-3)34(13-7-8-17-41)37(20-30)44-4)11-9-14-32(26)33-15-10-12-29(27(33)2)25-48-31-21-38(45-5)35(23-40-16-18-42)39(22-31)46-6;1-26-21-30(9-5-6-19-39)14-16-36(26)41-24-32-10-7-12-34(28(32)3)35-13-8-11-33(29(35)4)25-42-37-17-15-31(22-27(37)2)23-38-18-20-40;1-16-12-18(15-27-8-9-29)13-22-25(16)32-26(28-22)21-5-3-4-20(17(21)2)19-6-7-23-24(14-19)31-11-10-30-23;1-16-18(20-5-2-3-8-21(20)26)6-4-7-19(16)25-29-22-13-17(15-28-10-11-30)23(31-12-9-27)14-24(22)32-25;26-12-18-10-16(14-28-6-7-32)15-31-25(18)29-24(30-31)20-3-1-2-19(21(20)13-27)17-4-5-22-23(11-17)34-9-8-33-22;1-17-20(18-6-3-2-4-7-18)8-5-9-21(17)25-28-22-14-19(16-27-11-12-29)23(30-13-10-26)15-24(22)31-25;1-16-19(18-6-3-2-4-7-18)8-5-9-20(16)23-25-21-14-17(15-24-12-13-26)10-11-22(21)27-23;1-15-19(17-7-4-3-5-8-17)9-6-10-20(15)22-25-21-13-18(14-23-11-12-28)24-16(2)27(21)26-22;1-16-19(18-6-3-2-4-7-18)8-5-9-20(16)22-24-21-11-10-17(14-23-12-13-27)15-26(21)25-22;1-15-18(16-6-3-2-4-7-16)8-5-9-19(15)20-14-26-21(24-20)23-13-17(25-26)12-22-10-11-27/h9-12,14-15,19-22,40-42H,7-8,13,16-18,23-25H2,1-6H3;7-8,10-17,21-22,38-40H,5-6,9,18-20,23-25H2,1-4H3;3-7,12-14,27,29H,8-11,15H2,1-2H3;2-8,13-14,28,30H,10-12,15H2,1H3;1-5,10-11,15,28,32H,6-9,14H2;2-9,14-15,27,29H,11-13,16H2,1H3;2-11,14,24,26H,12-13,15H2,1H3;3-10,13,23,28H,11-12,14H2,1-2H3;2-11,15,23,27H,12-14H2,1H3;2-9,13-14,22,27H,10-12H2,1H3
InChIKeyHTIBXJRXOSLGLN-UHFFFAOYSA-N
MW4405.29 g/mol
LogP44.05
Rot. Bonds86

About 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol

2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol (PubChem CID 164997491) has the molecular formula C265H273FN32O30 and a molecular weight of 4405.29 g/mol. Its IUPAC name is 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol
PubChem CID164997491
Molecular FormulaC265H273FN32O30
Molecular Weight4405.29 g/mol
Exact Mass4402.08
IUPAC Name2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCCO)c(OC)c4)c3C)c2C)cc(OC)c1CCCCO.Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CNCCO)cc(C)c2o1.Cc1c(-c2ccccc2)cccc1-c1cn2nc(CNCCO)cnc2n1.Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCC#N)cc2o1.Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccc2o1.Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)nc(C)n2n1.Cc1c(-c2ccccc2)cccc1-c1nc2ccc(CNCCO)cn2n1.Cc1c(-c2nc3cc(CNCCO)c(OCC#N)cc3o2)cccc1-c1ccccc1F.Cc1cc(CCCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)cc3C)c2C)c1C.N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2c(C#N)cc(CNCCO)cn2n1
InChIInChI=1S/C39H49NO8.C37H45NO4.C26H26N2O4.C25H22FN3O3.C25H20N6O3.C25H23N3O3.C23H22N2O2.C22H23N5O.C22H22N4O.C21H21N5O/c1-26-28(24-47-30-19-36(43-3)34(13-7-8-17-41)37(20-30)44-4)11-9-14-32(26)33-15-10-12-29(27(33)2)25-48-31-21-38(45-5)35(23-40-16-18-42)39(22-31)46-6;1-26-21-30(9-5-6-19-39)14-16-36(26)41-24-32-10-7-12-34(28(32)3)35-13-8-11-33(29(35)4)25-42-37-17-15-31(22-27(37)2)23-38-18-20-40;1-16-12-18(15-27-8-9-29)13-22-25(16)32-26(28-22)21-5-3-4-20(17(21)2)19-6-7-23-24(14-19)31-11-10-30-23;1-16-18(20-5-2-3-8-21(20)26)6-4-7-19(16)25-29-22-13-17(15-28-10-11-30)23(31-12-9-27)14-24(22)32-25;26-12-18-10-16(14-28-6-7-32)15-31-25(18)29-24(30-31)20-3-1-2-19(21(20)13-27)17-4-5-22-23(11-17)34-9-8-33-22;1-17-20(18-6-3-2-4-7-18)8-5-9-21(17)25-28-22-14-19(16-27-11-12-29)23(30-13-10-26)15-24(22)31-25;1-16-19(18-6-3-2-4-7-18)8-5-9-20(16)23-25-21-14-17(15-24-12-13-26)10-11-22(21)27-23;1-15-19(17-7-4-3-5-8-17)9-6-10-20(15)22-25-21-13-18(14-23-11-12-28)24-16(2)27(21)26-22;1-16-19(18-6-3-2-4-7-18)8-5-9-20(16)22-24-21-11-10-17(14-23-12-13-27)15-26(21)25-22;1-15-18(16-6-3-2-4-7-16)8-5-9-19(15)20-14-26-21(24-20)23-13-17(25-26)12-22-10-11-27/h9-12,14-15,19-22,40-42H,7-8,13,16-18,23-25H2,1-6H3;7-8,10-17,21-22,38-40H,5-6,9,18-20,23-25H2,1-4H3;3-7,12-14,27,29H,8-11,15H2,1-2H3;2-8,13-14,28,30H,10-12,15H2,1H3;1-5,10-11,15,28,32H,6-9,14H2;2-9,14-15,27,29H,11-13,16H2,1H3;2-11,14,24,26H,12-13,15H2,1H3;3-10,13,23,28H,11-12,14H2,1-2H3;2-11,15,23,27H,12-14H2,1H3;2-9,13-14,22,27H,10-12H2,1H3
InChIKeyHTIBXJRXOSLGLN-UHFFFAOYSA-N
XLogP44.05
TPSA838.10 Ų
H-Bond Donors22
H-Bond Acceptors62
Rotatable Bonds86
Heavy Atoms328
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004405.29
LogP ≤ 544.05
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1062

Analyze 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol?
The IUPAC name of 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol (CID 164997491) is 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol.
What is the SMILES notation for 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol?
The canonical SMILES for 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol is COc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCCO)c(OC)c4)c3C)c2C)cc(OC)c1CCCCO.Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CNCCO)cc(C)c2o1.Cc1c(-c2ccccc2)cccc1-c1cn2nc(CNCCO)cnc2n1.Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCC#N)cc2o1.Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccc2o1.Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)nc(C)n2n1.Cc1c(-c2ccccc2)cccc1-c1nc2ccc(CNCCO)cn2n1.Cc1c(-c2nc3cc(CNCCO)c(OCC#N)cc3o2)cccc1-c1ccccc1F.Cc1cc(CCCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)cc3C)c2C)c1C.N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2c(C#N)cc(CNCCO)cn2n1.
What is the InChIKey of 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol?
The InChIKey is HTIBXJRXOSLGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO8.C37H45NO4.C26H26N2O4.C25H22FN3O3.C25H20N6O3.C25H23N3O3.C23H22N2O2.C22H23N5O.C22H22N4O.C21H21N5O/c1-26-28(24-47-30-19-36(43-3)34(13-7-8-17-41)37(20-30)44-4)11-9-14-32(26)33-15-10-12-29(27(33)2)25-48-31-21-38(45-5)35(23-40-16-18-42)39(22-31)46-6;1-26-21-30(9-5-6-19-39)14-16-36(26)41-24-32-10-7-12-34(28(32)3)35-13-8-11-33(29(35)4)25-42-37-17-15-31(22-27(37)2)23-38-18-20-40;1-16-12-18(15-27-8-9-29)13-22-25(16)32-26(28-22)21-5-3-4-20(17(21)2)19-6-7-23-24(14-19)31-11-10-30-23;1-16-18(20-5-2-3-8-21(20)26)6-4-7-19(16)25-29-22-13-17(15-28-10-11-30)23(31-12-9-27)14-24(22)32-25;26-12-18-10-16(14-28-6-7-32)15-31-25(18)29-24(30-31)20-3-1-2-19(21(20)13-27)17-4-5-22-23(11-17)34-9-8-33-22;1-17-20(18-6-3-2-4-7-18)8-5-9-21(17)25-28-22-14-19(16-27-11-12-29)23(30-13-10-26)15-24(22)31-25;1-16-19(18-6-3-2-4-7-18)8-5-9-20(16)23-25-21-14-17(15-24-12-13-26)10-11-22(21)27-23;1-15-19(17-7-4-3-5-8-17)9-6-10-20(15)22-25-21-13-18(14-23-11-12-28)24-16(2)27(21)26-22;1-16-19(18-6-3-2-4-7-18)8-5-9-20(16)22-24-21-11-10-17(14-23-12-13-27)15-26(21)25-22;1-15-18(16-6-3-2-4-7-16)8-5-9-19(15)20-14-26-21(24-20)23-13-17(25-26)12-22-10-11-27/h9-12,14-15,19-22,40-42H,7-8,13,16-18,23-25H2,1-6H3;7-8,10-17,21-22,38-40H,5-6,9,18-20,23-25H2,1-4H3;3-7,12-14,27,29H,8-11,15H2,1-2H3;2-8,13-14,28,30H,10-12,15H2,1H3;1-5,10-11,15,28,32H,6-9,14H2;2-9,14-15,27,29H,11-13,16H2,1H3;2-11,14,24,26H,12-13,15H2,1H3;3-10,13,23,28H,11-12,14H2,1-2H3;2-11,15,23,27H,12-14H2,1H3;2-9,13-14,22,27H,10-12H2,1H3.
What are the key properties of 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol?
2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol has a molecular weight of 4405.29 g/mol, XLogP of 44.05, 86 rotatable bonds, 22 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile;2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]butan-1-ol;4-[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]butan-1-ol;2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile;2-[[5-methyl-2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol;2-[[6-(2-methyl-3-phenylphenyl)imidazo[1,2-b][1,2,4]triazin-2-yl]methylamino]ethanol;2-[[2-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylamino]ethanol is sourced from PubChem (CID 164997491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).