About (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 160866294) has the molecular formula C139H116Cl4F4N32O14
and a molecular weight of 2676.47 g/mol. Its IUPAC name is (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
Frequently Asked Questions
What is the IUPAC name of (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 160866294) is (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is CC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc5c(N)n[nH]c5c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccnn4C)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1ccc(CC(=O)C2c3cccc(-c4cnn(CCCO)c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CNC(=O)c1ccc(-c2cccc3c2CC(C)(C)N(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)Cc2ccc(C(C)=O)cn2)cc1.
What is the InChIKey of (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is SLDUJVLIPKPSFJ-PXFNDIDPSA-N. The full InChI is InChI=1S/C38H33ClFN7O4.C35H27ClFN9O3.C34H30ClFN8O4.C32H26ClFN8O3/c1-22(48)25-12-13-26(42-20-25)18-33(49)36-28-7-5-6-27(23-8-10-24(11-9-23)37(51)41-4)30(28)19-38(2,3)47(36)34(50)17-14-29-32(46-21-43-44-45-46)16-15-31(39)35(29)40;1-19(47)21-5-7-22(39-17-21)16-31(48)34-25-4-2-3-23(20-6-8-26-29(15-20)41-42-35(26)38)24(25)13-14-45(34)32(49)12-9-27-30(46-18-40-43-44-46)11-10-28(36)33(27)37;1-21(46)22-6-7-24(37-17-22)16-31(47)34-27-5-2-4-25(23-18-39-42(19-23)13-3-15-45)26(27)12-14-43(34)32(48)11-8-28-30(44-20-38-40-41-44)10-9-29(35)33(28)36;1-19(43)20-6-7-21(35-17-20)16-29(44)32-24-5-3-4-23(27-12-14-37-40(27)2)22(24)13-15-41(32)30(45)11-8-25-28(42-18-36-38-39-42)10-9-26(33)31(25)34/h5-17,20-21,36H,18-19H2,1-4H3,(H,41,51);2-12,15,17-18,34H,13-14,16H2,1H3,(H3,38,41,42);2,4-11,17-20,34,45H,3,12-16H2,1H3;3-12,14,17-18,32H,13,15-16H2,1-2H3/b17-14+;12-9+;2*11-8+/t36-;;;/m1.../s1.
What are the key properties of (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 2676.47 g/mol, XLogP of 19.59, 36 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-1,4-dihydroisoquinolin-5-yl]-N-methylbenzamide;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-[1-(3-hydroxypropyl)pyrazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 160866294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).