About methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 158758158) has the molecular formula C164H173Cl3F4N10O15
and a molecular weight of 2708.61 g/mol. Its IUPAC name is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate.
Frequently Asked Questions
What is the IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate (CID 158758158) is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2F)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2Cl)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2F)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1Cl)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1Cl)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(=O)OC)c1.
What is the InChIKey of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The InChIKey is IOIIEGZKJKLAKV-JPAKKPJRSA-N. The full InChI is InChI=1S/2C33H35ClN2O3.C33H34F2N2O3.C33H35FN2O3.C32H34ClFN2O3/c2*1-35(2)28-14-12-24(13-15-28)25-10-11-27(31(34)20-25)21-36(33(38)30-19-23-7-9-26(30)17-23)29-6-4-5-22(18-29)8-16-32(37)39-3;1-36(2)28-11-9-23(10-12-28)24-7-8-26(31(35)18-24)20-37(33(39)30-17-21-4-6-25(30)14-21)29-16-22(15-27(34)19-29)5-13-32(38)40-3;1-35(2)28-14-12-24(13-15-28)25-10-11-27(31(34)20-25)21-36(33(38)30-19-23-7-9-26(30)17-23)29-6-4-5-22(18-29)8-16-32(37)39-3;1-35(2)28-14-12-23(13-15-28)25-10-11-26(30(33)19-25)21-36(32(38)24-7-5-4-6-8-24)29-18-22(17-27(34)20-29)9-16-31(37)39-3/h2*4-6,8,10-16,18,20,23,26,30H,7,9,17,19,21H2,1-3H3;5,7-13,15-16,18-19,21,25,30H,4,6,14,17,20H2,1-3H3;4-6,8,10-16,18,20,23,26,30H,7,9,17,19,21H2,1-3H3;9-20,24H,4-8,21H2,1-3H3/b2*16-8+;13-5+;16-8+;16-9+/t2*23-,26+,30-;21-,25+,30-;23-,26+,30-;/m1111./s1/i21D;;;;21D/t21?,23-,26+,30-;;;;.
What are the key properties of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 2708.61 g/mol, XLogP of 35.54, 40 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 158758158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).