6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane

C118H157BrF6N16O13Si — CID 167605569

About 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane

6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane (PubChem CID 167605569) has the molecular formula C118H157BrF6N16O13Si and a molecular weight of 2229.63 g/mol. Its IUPAC name is 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane.

Molecular Properties

• Compound Name: 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane
• PubChem CID: 167605569
• Molecular Formula: C118H157BrF6N16O13Si
• Molecular Weight: 2229.63 g/mol
• Exact Mass: 2227.10
• IUPAC Name: 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane
• SMILES: C1CCOC1.C=C(C)OCC.C=C(OCC)c1cc(CCN(C)CC)cc2c1CCN(C(C)c1cc(OCC)c(C#N)cn1)C2=O.CCOc1cc(C(C)N2CCc3c(Br)cc(CCN(C)CC)cc3C2=O)ncc1C#N.CCOc1cc(C(C)N2CCc3c(C(C)=O)cc(CCN(C)CC)cc3C2=O)ncc1C#N.CCOc1cc(C(C)N2CCc3c(cc(CCN(C)CC)cc3C(C)(O)C(F)(F)F)C2=O)ncc1C#N.C[Si](C)(C)C(F)(F)F
• InChI: InChI=1S/C28H36N4O3.C27H33F3N4O3.C26H32N4O3.C24H29BrN4O2.C5H10O.C4H9F3Si.C4H8O/c1-7-31(6)12-10-21-14-24(20(5)34-8-2)23-11-13-32(28(33)25(23)15-21)19(4)26-16-27(35-9-3)22(17-29)18-30-26;1-6-33(5)10-8-18-12-21-20(22(13-18)26(4,36)27(28,29)30)9-11-34(25(21)35)17(3)23-14-24(37-7-2)19(15-31)16-32-23;1-6-29(5)10-8-19-12-22(18(4)31)21-9-11-30(26(32)23(21)13-19)17(3)24-14-25(33-7-2)20(15-27)16-28-24;1-5-28(4)9-7-17-11-20-19(21(25)12-17)8-10-29(24(20)30)16(3)22-13-23(31-6-2)18(14-26)15-27-22;1-4-6-5(2)3;1-8(2,3)4(5,6)7;1-2-4-5-3-1/h14-16,18-19H,5,7-13H2,1-4,6H3;12-14,16-17,36H,6-11H2,1-5H3;12-14,16-17H,6-11H2,1-5H3;11-13,15-16H,5-10H2,1-4H3;2,4H2,1,3H3;1-3H3;1-4H2
• InChIKey: KIFZDQMRJWLBGC-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 342.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2229.63
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane?

The IUPAC name of 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane (CID 167605569) is 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane.

What is the SMILES notation for 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane?

The canonical SMILES for 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane is C1CCOC1.C=C(C)OCC.C=C(OCC)c1cc(CCN(C)CC)cc2c1CCN(C(C)c1cc(OCC)c(C#N)cn1)C2=O.CCOc1cc(C(C)N2CCc3c(Br)cc(CCN(C)CC)cc3C2=O)ncc1C#N.CCOc1cc(C(C)N2CCc3c(C(C)=O)cc(CCN(C)CC)cc3C2=O)ncc1C#N.CCOc1cc(C(C)N2CCc3c(cc(CCN(C)CC)cc3C(C)(O)C(F)(F)F)C2=O)ncc1C#N.C[Si](C)(C)C(F)(F)F.

What is the InChIKey of 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane?

The InChIKey is KIFZDQMRJWLBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3.C27H33F3N4O3.C26H32N4O3.C24H29BrN4O2.C5H10O.C4H9F3Si.C4H8O/c1-7-31(6)12-10-21-14-24(20(5)34-8-2)23-11-13-32(28(33)25(23)15-21)19(4)26-16-27(35-9-3)22(17-29)18-30-26;1-6-33(5)10-8-18-12-21-20(22(13-18)26(4,36)27(28,29)30)9-11-34(25(21)35)17(3)23-14-24(37-7-2)19(15-31)16-32-23;1-6-29(5)10-8-19-12-22(18(4)31)21-9-11-30(26(32)23(21)13-19)17(3)24-14-25(33-7-2)20(15-27)16-28-24;1-5-28(4)9-7-17-11-20-19(21(25)12-17)8-10-29(24(20)30)16(3)22-13-23(31-6-2)18(14-26)15-27-22;1-4-6-5(2)3;1-8(2,3)4(5,6)7;1-2-4-5-3-1/h14-16,18-19H,5,7-13H2,1-4,6H3;12-14,16-17,36H,6-11H2,1-5H3;12-14,16-17H,6-11H2,1-5H3;11-13,15-16H,5-10H2,1-4H3;2,4H2,1,3H3;1-3H3;1-4H2.

What are the key properties of 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane?

6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane has a molecular weight of 2229.63 g/mol, XLogP of 21.94, 39 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[5-acetyl-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[1-[5-bromo-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[5-(1-ethoxyethenyl)-7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[ethyl(methyl)amino]ethyl]-1-oxo-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;2-ethoxyprop-1-ene;oxolane;trimethyl(trifluoromethyl)silane is sourced from PubChem (CID 167605569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).