About 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157343824) has the molecular formula C147H169B3Br2F6IN16O23-
and a molecular weight of 2961.19 g/mol. Its IUPAC name is 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
Frequently Asked Questions
What is the IUPAC name of 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157343824) is 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCc2cc(-c3ccc4nccc(C(=O)O)c4c3)ccc2C1.CC(C)(C)OC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(O)c1ccnc2ccc(Br)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCNC4)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.
What is the InChIKey of 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is QUPQFXCSZSPFIS-HSAHTCDRSA-N. The full InChI is InChI=1S/C32H32F2N4O4.C27H24F2N4O2.C24H24N2O4.C20H30BNO4.C14H18BrNO2.C12H24B2O4.C10H6BrNO2.C8H11F2IN3O/c1-31(2,3)42-30(41)37-14-12-22-15-20(5-6-23(22)18-37)21-7-8-26-25(16-21)24(11-13-36-26)27(39)9-10-29(40)38-19-32(33,34)17-28(38)35-4;1-30-25-14-27(28,29)16-33(25)26(35)7-6-24(34)21-9-11-32-23-5-4-18(13-22(21)23)17-2-3-20-15-31-10-8-19(20)12-17;1-24(2,3)30-23(29)26-11-9-17-12-15(4-5-18(17)14-26)16-6-7-21-20(13-16)19(22(27)28)8-10-25-21;1-18(2,3)24-17(23)22-11-10-14-12-16(9-8-15(14)13-22)21-25-19(4,5)20(6,7)26-21;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;1-13-6-4-8(9,10)5-14(6)7(15)2-3-11-12/h5-8,11,13,15-16,28H,9-10,12,14,17-19H2,1-3H3;2-5,9,11-13,25,31H,6-8,10,14-16H2;4-8,10,12-13H,9,11,14H2,1-3H3,(H,27,28);8-9,12H,10-11,13H2,1-7H3;4-5,8H,6-7,9H2,1-3H3;1-8H3;1-5H,(H,13,14);6H,2-5,12H2/q;;;;;;;-1/t28-;25-;;;;;;6-/m00.....0/s1.
What are the key properties of 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2961.19 g/mol, XLogP of 25.21, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(1,2,3,4-tetrahydroisoquinolin-6-yl)quinolin-4-yl]butane-1,4-dione;6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157343824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).