2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid

C111H107BBrF3N18O11 — CID 167700313

About 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid

2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 167700313) has the molecular formula C111H107BBrF3N18O11 and a molecular weight of 2016.90 g/mol. Its IUPAC name is 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 167700313
• Molecular Formula: C111H107BBrF3N18O11
• Molecular Weight: 2016.90 g/mol
• Exact Mass: 2014.76
• IUPAC Name: 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCc1ccc2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccc(CN)cc5c4)ccc3ncc21.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccc(CNC(=O)OC(C)(C)C)cc5c4)ccc3ncc21.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(Br)ccc3ncc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H34N6O3.C31H26N6O.C21H29BN2O4.C21H17BrN4O.C2HF3O2/c1-35(2,3)45-33(43)40-18-22-7-13-29-24(15-22)16-25(19-38-29)23-8-14-30-28(17-23)32-31(20-39-30)41(6)34(44)42(32)27-11-9-26(10-12-27)36(4,5)21-37;1-31(2,18-33)23-6-8-24(9-7-23)37-29-25-14-20(5-11-27(25)35-17-28(29)36(3)30(37)38)22-13-21-12-19(15-32)4-10-26(21)34-16-22;1-19(2,3)26-18(25)24-12-14-8-9-17-15(10-14)11-16(13-23-17)22-27-20(4,5)21(6,7)28-22;1-21(2,12-23)13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-17(16)24-11-18(19)25(3)20(26)27;3-2(4,5)1(6)7/h7-17,19-20H,18H2,1-6H3,(H,40,43);4-14,16-17H,15,32H2,1-3H3;8-11,13H,12H2,1-7H3,(H,24,25);4-11H,1-3H3;(H,6,7)
• InChIKey: YESPZINSGLFSOP-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 387.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.90
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 167700313) is 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCc1ccc2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccc(CN)cc5c4)ccc3ncc21.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccc(CNC(=O)OC(C)(C)C)cc5c4)ccc3ncc21.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(Br)ccc3ncc21.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is YESPZINSGLFSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O3.C31H26N6O.C21H29BN2O4.C21H17BrN4O.C2HF3O2/c1-35(2,3)45-33(43)40-18-22-7-13-29-24(15-22)16-25(19-38-29)23-8-14-30-28(17-23)32-31(20-39-30)41(6)34(44)42(32)27-11-9-26(10-12-27)36(4,5)21-37;1-31(2,18-33)23-6-8-24(9-7-23)37-29-25-14-20(5-11-27(25)35-17-28(29)36(3)30(37)38)22-13-21-12-19(15-32)4-10-26(21)34-16-22;1-19(2,3)26-18(25)24-12-14-8-9-17-15(10-14)11-16(13-23-17)22-27-20(4,5)21(6,7)28-22;1-21(2,12-23)13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-17(16)24-11-18(19)25(3)20(26)27;3-2(4,5)1(6)7/h7-17,19-20H,18H2,1-6H3,(H,40,43);4-14,16-17H,15,32H2,1-3H3;8-11,13H,12H2,1-7H3,(H,24,25);4-11H,1-3H3;(H,6,7).

What are the key properties of 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid?

2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 2016.90 g/mol, XLogP of 20.90, 14 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[6-(aminomethyl)quinolin-3-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]quinolin-6-yl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167700313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).