1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C275H416F3N27O68 — CID 165103404

IUPAC1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCOCCC(=O)N1CCN(c2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6ccc(OC)nc6)cc5c43)cc2C(F)(F)F)CC1.CCOCCN(C)C(=O)CCOCCOCCOCCOCCN(C)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](OC)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.CCOCCOCCNC(=O)CN(C)CC(=O)N1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)C4C[C@@H](OC)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1.CCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
InChIInChI=1S/C73H116N8O18.C70H117N3O20.C68H114N2O21.C33H33F3N6O4.C31H36N8O5/c1-14-95-34-35-96-33-27-74-63(82)45-78(9)46-64(83)79-29-31-80(32-30-79)71-75-42-55(43-76-71)44-77-72(89)98-58-26-24-54(39-62(58)93-12)38-50(5)61-41-60(92-11)49(4)37-52(7)66(85)67(94-13)65(84)51(6)36-47(2)20-16-15-17-21-48(3)59(91-10)40-56-25-23-53(8)73(90,99-56)68(86)69(87)81-28-19-18-22-57(81)70(88)97-61;1-15-86-33-30-71(9)62(74)28-32-87-35-37-89-39-40-90-38-36-88-34-31-72(10)69(80)92-57-27-25-54(44-61(57)84-13)43-50(5)60-46-59(83-12)49(4)42-52(7)64(76)65(85-14)63(75)51(6)41-47(2)21-17-16-18-22-48(3)58(82-11)45-55-26-24-53(8)70(81,93-55)66(77)67(78)73-29-20-19-23-56(73)68(79)91-60;1-12-82-28-29-84-32-33-86-36-37-88-39-38-87-35-34-85-31-30-83-27-25-69-67(77)90-57-24-22-53(43-60(57)80-10)42-49(5)59-45-56(71)48(4)41-51(7)62(73)63(81-11)61(72)50(6)40-46(2)18-14-13-15-19-47(3)58(79-9)44-54-23-21-52(8)68(78,91-54)64(74)65(75)70-26-17-16-20-55(70)66(76)89-59;1-4-46-16-11-30(43)41-14-12-40(13-15-41)27-9-7-23(18-25(27)33(34,35)36)42-31-24-17-21(22-6-10-29(45-3)38-19-22)5-8-26(24)37-20-28(31)39(2)32(42)44;1-2-41-11-12-43-14-13-42-10-8-26(40)38-9-7-21-15-20(3-4-23(21)18-38)17-39-30-27(29(32)34-19-35-30)28(37-39)22-5-6-25-24(16-22)36-31(33)44-25/h15-17,20-21,37,42-43,47,49-51,53-54,56-62,66-67,85,90H,14,18-19,22-36,38-41,44-46H2,1-13H3,(H,74,82)(H,77,89);16-18,21-22,42,47,49-51,53-61,64-65,76,81H,15,19-20,23-41,43-46H2,1-14H3;13-15,18-19,41,46,48-50,52-60,62-63,71,73,78H,12,16-17,20-40,42-45H2,1-11H3,(H,69,77);5-10,17-20H,4,11-16H2,1-3H3;3-6,15-16,19H,2,7-14,17-18H2,1H3,(H2,33,36)(H2,32,34,35)/b17-15+,20-16-,48-21+,52-37+;18-16+,21-17-,48-22+,52-42+;15-13+,18-14-,47-19+,51-41+;;/t47-,49?,50-,51-,53-,54+,56+,57+,58-,59+,60-,61?,62-,66-,67+,73-;47-,49?,50-,51-,53-,54+,55+,56+,57-,58+,59-,60+,61-,64-,65+,70-;46-,48-,49-,50-,52-,53+,54+,55+,56-,57-,58+,59+,60-,62-,63+,68-;;/m111../s1
InChIKeyYSJSGFJLTRTAKG-ODDCGXFUSA-N
MW5245.47 g/mol
LogP28.83
Rot. Bonds99

About 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 165103404) has the molecular formula C275H416F3N27O68 and a molecular weight of 5245.47 g/mol. Its IUPAC name is 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID165103404
Molecular FormulaC275H416F3N27O68
Molecular Weight5245.47 g/mol
Exact Mass5241.99
IUPAC Name1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCOCCC(=O)N1CCN(c2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6ccc(OC)nc6)cc5c43)cc2C(F)(F)F)CC1.CCOCCN(C)C(=O)CCOCCOCCOCCOCCN(C)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](OC)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.CCOCCOCCNC(=O)CN(C)CC(=O)N1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)C4C[C@@H](OC)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1.CCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
InChIInChI=1S/C73H116N8O18.C70H117N3O20.C68H114N2O21.C33H33F3N6O4.C31H36N8O5/c1-14-95-34-35-96-33-27-74-63(82)45-78(9)46-64(83)79-29-31-80(32-30-79)71-75-42-55(43-76-71)44-77-72(89)98-58-26-24-54(39-62(58)93-12)38-50(5)61-41-60(92-11)49(4)37-52(7)66(85)67(94-13)65(84)51(6)36-47(2)20-16-15-17-21-48(3)59(91-10)40-56-25-23-53(8)73(90,99-56)68(86)69(87)81-28-19-18-22-57(81)70(88)97-61;1-15-86-33-30-71(9)62(74)28-32-87-35-37-89-39-40-90-38-36-88-34-31-72(10)69(80)92-57-27-25-54(44-61(57)84-13)43-50(5)60-46-59(83-12)49(4)42-52(7)64(76)65(85-14)63(75)51(6)41-47(2)21-17-16-18-22-48(3)58(82-11)45-55-26-24-53(8)70(81,93-55)66(77)67(78)73-29-20-19-23-56(73)68(79)91-60;1-12-82-28-29-84-32-33-86-36-37-88-39-38-87-35-34-85-31-30-83-27-25-69-67(77)90-57-24-22-53(43-60(57)80-10)42-49(5)59-45-56(71)48(4)41-51(7)62(73)63(81-11)61(72)50(6)40-46(2)18-14-13-15-19-47(3)58(79-9)44-54-23-21-52(8)68(78,91-54)64(74)65(75)70-26-17-16-20-55(70)66(76)89-59;1-4-46-16-11-30(43)41-14-12-40(13-15-41)27-9-7-23(18-25(27)33(34,35)36)42-31-24-17-21(22-6-10-29(45-3)38-19-22)5-8-26(24)37-20-28(31)39(2)32(42)44;1-2-41-11-12-43-14-13-42-10-8-26(40)38-9-7-21-15-20(3-4-23(21)18-38)17-39-30-27(29(32)34-19-35-30)28(37-39)22-5-6-25-24(16-22)36-31(33)44-25/h15-17,20-21,37,42-43,47,49-51,53-54,56-62,66-67,85,90H,14,18-19,22-36,38-41,44-46H2,1-13H3,(H,74,82)(H,77,89);16-18,21-22,42,47,49-51,53-61,64-65,76,81H,15,19-20,23-41,43-46H2,1-14H3;13-15,18-19,41,46,48-50,52-60,62-63,71,73,78H,12,16-17,20-40,42-45H2,1-11H3,(H,69,77);5-10,17-20H,4,11-16H2,1-3H3;3-6,15-16,19H,2,7-14,17-18H2,1H3,(H2,33,36)(H2,32,34,35)/b17-15+,20-16-,48-21+,52-37+;18-16+,21-17-,48-22+,52-42+;15-13+,18-14-,47-19+,51-41+;;/t47-,49?,50-,51-,53-,54+,56+,57+,58-,59+,60-,61?,62-,66-,67+,73-;47-,49?,50-,51-,53-,54+,55+,56+,57-,58+,59-,60+,61-,64-,65+,70-;46-,48-,49-,50-,52-,53+,54+,55+,56-,57-,58+,59+,60-,62-,63+,68-;;/m111../s1
InChIKeyYSJSGFJLTRTAKG-ODDCGXFUSA-N
XLogP28.83
TPSA1114.87 Ų
H-Bond Donors12
H-Bond Acceptors84
Rotatable Bonds99
Heavy Atoms373
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005245.47
LogP ≤ 528.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1084

Analyze 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 165103404) is 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCOCCC(=O)N1CCN(c2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6ccc(OC)nc6)cc5c43)cc2C(F)(F)F)CC1.CCOCCN(C)C(=O)CCOCCOCCOCCOCCN(C)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](OC)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.CCOCCOCCNC(=O)CN(C)CC(=O)N1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)C4C[C@@H](OC)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1.CCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.
What is the InChIKey of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is YSJSGFJLTRTAKG-ODDCGXFUSA-N. The full InChI is InChI=1S/C73H116N8O18.C70H117N3O20.C68H114N2O21.C33H33F3N6O4.C31H36N8O5/c1-14-95-34-35-96-33-27-74-63(82)45-78(9)46-64(83)79-29-31-80(32-30-79)71-75-42-55(43-76-71)44-77-72(89)98-58-26-24-54(39-62(58)93-12)38-50(5)61-41-60(92-11)49(4)37-52(7)66(85)67(94-13)65(84)51(6)36-47(2)20-16-15-17-21-48(3)59(91-10)40-56-25-23-53(8)73(90,99-56)68(86)69(87)81-28-19-18-22-57(81)70(88)97-61;1-15-86-33-30-71(9)62(74)28-32-87-35-37-89-39-40-90-38-36-88-34-31-72(10)69(80)92-57-27-25-54(44-61(57)84-13)43-50(5)60-46-59(83-12)49(4)42-52(7)64(76)65(85-14)63(75)51(6)41-47(2)21-17-16-18-22-48(3)58(82-11)45-55-26-24-53(8)70(81,93-55)66(77)67(78)73-29-20-19-23-56(73)68(79)91-60;1-12-82-28-29-84-32-33-86-36-37-88-39-38-87-35-34-85-31-30-83-27-25-69-67(77)90-57-24-22-53(43-60(57)80-10)42-49(5)59-45-56(71)48(4)41-51(7)62(73)63(81-11)61(72)50(6)40-46(2)18-14-13-15-19-47(3)58(79-9)44-54-23-21-52(8)68(78,91-54)64(74)65(75)70-26-17-16-20-55(70)66(76)89-59;1-4-46-16-11-30(43)41-14-12-40(13-15-41)27-9-7-23(18-25(27)33(34,35)36)42-31-24-17-21(22-6-10-29(45-3)38-19-22)5-8-26(24)37-20-28(31)39(2)32(42)44;1-2-41-11-12-43-14-13-42-10-8-26(40)38-9-7-21-15-20(3-4-23(21)18-38)17-39-30-27(29(32)34-19-35-30)28(37-39)22-5-6-25-24(16-22)36-31(33)44-25/h15-17,20-21,37,42-43,47,49-51,53-54,56-62,66-67,85,90H,14,18-19,22-36,38-41,44-46H2,1-13H3,(H,74,82)(H,77,89);16-18,21-22,42,47,49-51,53-61,64-65,76,81H,15,19-20,23-41,43-46H2,1-14H3;13-15,18-19,41,46,48-50,52-60,62-63,71,73,78H,12,16-17,20-40,42-45H2,1-11H3,(H,69,77);5-10,17-20H,4,11-16H2,1-3H3;3-6,15-16,19H,2,7-14,17-18H2,1H3,(H2,33,36)(H2,32,34,35)/b17-15+,20-16-,48-21+,52-37+;18-16+,21-17-,48-22+,52-42+;15-13+,18-14-,47-19+,51-41+;;/t47-,49?,50-,51-,53-,54+,56+,57+,58-,59+,60-,61?,62-,66-,67+,73-;47-,49?,50-,51-,53-,54+,55+,56+,57-,58+,59-,60+,61-,64-,65+,70-;46-,48-,49-,50-,52-,53+,54+,55+,56-,57-,58+,59+,60-,62-,63+,68-;;/m111../s1.
What are the key properties of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 5245.47 g/mol, XLogP of 28.83, 99 rotatable bonds, 12 hydrogen bond donors, and 84 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-(2-ethoxyethoxy)ethoxy]propan-1-one;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-methylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate;1-[4-[4-(3-ethoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 165103404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).