About 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (PubChem CID 162199821) has the molecular formula C150H148Cl4F4N26O19
and a molecular weight of 2836.80 g/mol. Its IUPAC name is 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.
Frequently Asked Questions
What is the IUPAC name of 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?
The IUPAC name of 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (CID 162199821) is 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?
The canonical SMILES for 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is C=C(O)c1ccc(NC(=O)C2c3cccc(C4CCC(C(C)=O)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CCOC(=O)c1ccc(CC(=O)[C@@H]2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CCOC(=O)c1ccc(CC(=O)[C@@H]2c3cccc(OCCC4CCCCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CCOC(=O)c1ccc(CC(=O)[C@H]2c3cccc(OCCC4CCCCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.
What is the InChIKey of 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?
The InChIKey is ZRKVLICTCCERBX-AHGVVOTQSA-N. The full InChI is InChI=1S/C40H38ClFN8O5.2C37H38ClFN6O5.C36H34ClFN6O4/c1-4-55-40(54)27-12-13-28(44-23-27)22-35(51)38-31-7-5-6-29(25-8-10-26(11-9-25)39(53)43-19-21-48(2)3)30(31)18-20-49(38)36(52)17-14-32-34(50-24-45-46-47-50)16-15-33(41)37(32)42;2*1-2-49-37(48)25-11-12-26(40-22-25)21-32(46)36-28-9-6-10-33(50-20-18-24-7-4-3-5-8-24)27(28)17-19-44(36)34(47)16-13-29-31(45-23-41-42-43-45)15-14-30(38)35(29)39;1-21(45)23-6-8-25(9-7-23)27-4-3-5-29-28(27)18-19-43(35(29)36(48)40-26-12-10-24(11-13-26)22(2)46)33(47)17-14-30-32(44-20-39-41-42-44)16-15-31(37)34(30)38/h5-17,23-24,38H,4,18-22H2,1-3H3,(H,43,53);2*6,9-16,22-24,36H,2-5,7-8,17-21H2,1H3;3-5,10-17,20,23,25,35,46H,2,6-9,18-19H2,1H3,(H,40,48)/b17-14+;2*16-13+;17-14+/t38-;2*36-;/m010./s1.
What are the key properties of 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?
5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate has a molecular weight of 2836.80 g/mol, XLogP of 24.21, 45 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylcyclohexyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[4-(1-hydroxyethenyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate;ethyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is sourced from PubChem (CID 162199821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).