1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea

C259H304F2N24O27 — CID 157085222

IUPAC1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CC5(CCC5)C4)c(F)c3)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CC5(CCC5)C4)cc3F)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4C[C@@H]5OCCO[C@@H]5C4)cc3)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCC5(CCC5)C4)cc3)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cnc4ccc(OCCCN5CCCCC5)nn34)cc2)no1.CC1CN(CCCOc2ccc(C#Cc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cc2)C1.CN(C)C1CCN(CCCOc2ccc(C#Cc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cc2)CC1.COc1cc(C#Cc2ccc(CC(=O)Cc3cc(C(C)(C)C)on3)cc2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C34H43N3O3.2C33H37FN2O3.C33H38N2O5.C33H40N2O4.C32H38N4O3.C31H36N2O3.C30H35N7O3/c1-34(2,3)33-25-29(35-40-33)24-31(38)23-28-11-9-26(10-12-28)7-8-27-13-15-32(16-14-27)39-22-6-19-37-20-17-30(18-21-37)36(4)5;1-32(2,3)31-21-27(35-39-31)20-28(37)18-25-9-6-24(7-10-25)8-11-26-12-13-30(29(34)19-26)38-17-5-16-36-22-33(23-36)14-4-15-33;1-32(2,3)31-20-27(35-39-31)19-28(37)18-25-8-6-24(7-9-25)10-11-26-12-13-29(21-30(26)34)38-17-5-16-36-22-33(23-36)14-4-15-33;1-33(2,3)32-21-27(34-40-32)20-28(36)19-26-9-7-24(8-10-26)5-6-25-11-13-29(14-12-25)37-16-4-15-35-22-30-31(23-35)39-18-17-38-30;1-33(2,3)32-24-28(34-39-32)23-29(36)21-26-12-9-25(10-13-26)11-14-27-15-16-30(31(22-27)37-4)38-20-8-19-35-17-6-5-7-18-35;1-31(2,3)28-22-29(35-39-28)34-30(37)33-26-12-8-24(9-13-26)6-7-25-10-14-27(15-11-25)38-21-5-19-36-20-18-32(23-36)16-4-17-32;1-23-21-33(22-23)16-5-17-35-29-14-12-25(13-15-29)7-6-24-8-10-26(11-9-24)18-28(34)19-27-20-30(36-32-27)31(2,3)4;1-30(2,3)25-20-26(35-40-25)33-29(38)32-23-11-8-22(9-12-23)10-13-24-21-31-27-14-15-28(34-37(24)27)39-19-7-18-36-16-5-4-6-17-36/h9-16,25,30H,6,17-24H2,1-5H3;6-7,9-10,12-13,19,21H,4-5,14-18,20,22-23H2,1-3H3;6-9,12-13,20-21H,4-5,14-19,22-23H2,1-3H3;7-14,21,30-31H,4,15-20,22-23H2,1-3H3;9-10,12-13,15-16,22,24H,5-8,17-21,23H2,1-4H3;8-15,22H,4-5,16-21,23H2,1-3H3,(H2,33,34,35,37);8-15,20,23H,5,16-19,21-22H2,1-4H3;8-9,11-12,14-15,20-21H,4-7,16-19H2,1-3H3,(H2,32,33,35,38)/t;;;30-,31+;;;;
InChIKeyADZWVWWQSSBPFG-QUYBDNOGSA-N
MW4223.42 g/mol
LogP45.77
Rot. Bonds70

About 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea

1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea (PubChem CID 157085222) has the molecular formula C259H304F2N24O27 and a molecular weight of 4223.42 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
PubChem CID157085222
Molecular FormulaC259H304F2N24O27
Molecular Weight4223.42 g/mol
Exact Mass4220.31
IUPAC Name1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CC5(CCC5)C4)c(F)c3)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CC5(CCC5)C4)cc3F)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4C[C@@H]5OCCO[C@@H]5C4)cc3)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCC5(CCC5)C4)cc3)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cnc4ccc(OCCCN5CCCCC5)nn34)cc2)no1.CC1CN(CCCOc2ccc(C#Cc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cc2)C1.CN(C)C1CCN(CCCOc2ccc(C#Cc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cc2)CC1.COc1cc(C#Cc2ccc(CC(=O)Cc3cc(C(C)(C)C)on3)cc2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C34H43N3O3.2C33H37FN2O3.C33H38N2O5.C33H40N2O4.C32H38N4O3.C31H36N2O3.C30H35N7O3/c1-34(2,3)33-25-29(35-40-33)24-31(38)23-28-11-9-26(10-12-28)7-8-27-13-15-32(16-14-27)39-22-6-19-37-20-17-30(18-21-37)36(4)5;1-32(2,3)31-21-27(35-39-31)20-28(37)18-25-9-6-24(7-10-25)8-11-26-12-13-30(29(34)19-26)38-17-5-16-36-22-33(23-36)14-4-15-33;1-32(2,3)31-20-27(35-39-31)19-28(37)18-25-8-6-24(7-9-25)10-11-26-12-13-29(21-30(26)34)38-17-5-16-36-22-33(23-36)14-4-15-33;1-33(2,3)32-21-27(34-40-32)20-28(36)19-26-9-7-24(8-10-26)5-6-25-11-13-29(14-12-25)37-16-4-15-35-22-30-31(23-35)39-18-17-38-30;1-33(2,3)32-24-28(34-39-32)23-29(36)21-26-12-9-25(10-13-26)11-14-27-15-16-30(31(22-27)37-4)38-20-8-19-35-17-6-5-7-18-35;1-31(2,3)28-22-29(35-39-28)34-30(37)33-26-12-8-24(9-13-26)6-7-25-10-14-27(15-11-25)38-21-5-19-36-20-18-32(23-36)16-4-17-32;1-23-21-33(22-23)16-5-17-35-29-14-12-25(13-15-29)7-6-24-8-10-26(11-9-24)18-28(34)19-27-20-30(36-32-27)31(2,3)4;1-30(2,3)25-20-26(35-40-25)33-29(38)32-23-11-8-22(9-12-23)10-13-24-21-31-27-14-15-28(34-37(24)27)39-19-7-18-36-16-5-4-6-17-36/h9-16,25,30H,6,17-24H2,1-5H3;6-7,9-10,12-13,19,21H,4-5,14-18,20,22-23H2,1-3H3;6-9,12-13,20-21H,4-5,14-19,22-23H2,1-3H3;7-14,21,30-31H,4,15-20,22-23H2,1-3H3;9-10,12-13,15-16,22,24H,5-8,17-21,23H2,1-4H3;8-15,22H,4-5,16-21,23H2,1-3H3,(H2,33,34,35,37);8-15,20,23H,5,16-19,21-22H2,1-4H3;8-9,11-12,14-15,20-21H,4-7,16-19H2,1-3H3,(H2,32,33,35,38)/t;;;30-,31+;;;;
InChIKeyADZWVWWQSSBPFG-QUYBDNOGSA-N
XLogP45.77
TPSA553.80 Ų
H-Bond Donors4
H-Bond Acceptors47
Rotatable Bonds70
Heavy Atoms312
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004223.42
LogP ≤ 545.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1047

Analyze 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea with MolForge

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What is the IUPAC name of 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?
The IUPAC name of 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea (CID 157085222) is 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea.
What is the SMILES notation for 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?
The canonical SMILES for 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea is CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CC5(CCC5)C4)c(F)c3)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CC5(CCC5)C4)cc3F)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4C[C@@H]5OCCO[C@@H]5C4)cc3)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCC5(CCC5)C4)cc3)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cnc4ccc(OCCCN5CCCCC5)nn34)cc2)no1.CC1CN(CCCOc2ccc(C#Cc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cc2)C1.CN(C)C1CCN(CCCOc2ccc(C#Cc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cc2)CC1.COc1cc(C#Cc2ccc(CC(=O)Cc3cc(C(C)(C)C)on3)cc2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?
The InChIKey is ADZWVWWQSSBPFG-QUYBDNOGSA-N. The full InChI is InChI=1S/C34H43N3O3.2C33H37FN2O3.C33H38N2O5.C33H40N2O4.C32H38N4O3.C31H36N2O3.C30H35N7O3/c1-34(2,3)33-25-29(35-40-33)24-31(38)23-28-11-9-26(10-12-28)7-8-27-13-15-32(16-14-27)39-22-6-19-37-20-17-30(18-21-37)36(4)5;1-32(2,3)31-21-27(35-39-31)20-28(37)18-25-9-6-24(7-10-25)8-11-26-12-13-30(29(34)19-26)38-17-5-16-36-22-33(23-36)14-4-15-33;1-32(2,3)31-20-27(35-39-31)19-28(37)18-25-8-6-24(7-9-25)10-11-26-12-13-29(21-30(26)34)38-17-5-16-36-22-33(23-36)14-4-15-33;1-33(2,3)32-21-27(34-40-32)20-28(36)19-26-9-7-24(8-10-26)5-6-25-11-13-29(14-12-25)37-16-4-15-35-22-30-31(23-35)39-18-17-38-30;1-33(2,3)32-24-28(34-39-32)23-29(36)21-26-12-9-25(10-13-26)11-14-27-15-16-30(31(22-27)37-4)38-20-8-19-35-17-6-5-7-18-35;1-31(2,3)28-22-29(35-39-28)34-30(37)33-26-12-8-24(9-13-26)6-7-25-10-14-27(15-11-25)38-21-5-19-36-20-18-32(23-36)16-4-17-32;1-23-21-33(22-23)16-5-17-35-29-14-12-25(13-15-29)7-6-24-8-10-26(11-9-24)18-28(34)19-27-20-30(36-32-27)31(2,3)4;1-30(2,3)25-20-26(35-40-25)33-29(38)32-23-11-8-22(9-12-23)10-13-24-21-31-27-14-15-28(34-37(24)27)39-19-7-18-36-16-5-4-6-17-36/h9-16,25,30H,6,17-24H2,1-5H3;6-7,9-10,12-13,19,21H,4-5,14-18,20,22-23H2,1-3H3;6-9,12-13,20-21H,4-5,14-19,22-23H2,1-3H3;7-14,21,30-31H,4,15-20,22-23H2,1-3H3;9-10,12-13,15-16,22,24H,5-8,17-21,23H2,1-4H3;8-15,22H,4-5,16-21,23H2,1-3H3,(H2,33,34,35,37);8-15,20,23H,5,16-19,21-22H2,1-4H3;8-9,11-12,14-15,20-21H,4-7,16-19H2,1-3H3,(H2,32,33,35,38)/t;;;30-,31+;;;;.
What are the key properties of 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?
1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea has a molecular weight of 4223.42 g/mol, XLogP of 45.77, 70 rotatable bonds, 4 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-[3-(3-methylazetidin-1-yl)propoxy]phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 157085222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).