9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid

C85H91BrF3N17O9 — CID 159603689

About 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid

9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159603689) has the molecular formula C85H91BrF3N17O9 and a molecular weight of 1631.67 g/mol. Its IUPAC name is 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 159603689
• Molecular Formula: C85H91BrF3N17O9
• Molecular Weight: 1631.67 g/mol
• Exact Mass: 1629.63
• IUPAC Name: 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CN1C(=O)Cc2c1nc1ccccc1c2N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.N#Cc1ccccc1CBr.O=C(O)C(F)(F)F.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc3ccccc3c(N3CCC[C@@H](N)C3)c21.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc3ccccc3c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21
• InChI: InChI=1S/C29H32N6O3.C24H24N6O.C22H28N4O3.C8H6BrN.C2HF3O2/c1-29(2,3)38-27(36)31-20-12-10-16-34(18-20)24-21-13-7-9-15-23(21)32-26-25(24)35(28(37)33(26)5)17-19-11-6-8-14-22(19)30-4;1-26-19-11-5-3-8-16(19)14-30-22-21(29-13-7-9-17(25)15-29)18-10-4-6-12-20(18)27-23(22)28(2)24(30)31;1-22(2,3)29-21(28)23-14-8-7-11-26(13-14)19-15-9-5-6-10-17(15)24-20-16(19)12-18(27)25(20)4;9-5-7-3-1-2-4-8(7)6-10;3-2(4,5)1(6)7/h6-9,11,13-15,20H,10,12,16-18H2,1-3,5H3,(H,31,36);3-6,8,10-12,17H,7,9,13-15,25H2,2H3;5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,23,28);1-4H,5H2;(H,6,7)/t20-;17-;14-;;/m111../s1
• InChIKey: YFKUGVPNAODWHI-JSHRKZNDSA-N
• XLogP: 14.73
• TPSA: 295.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.67
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid (CID 159603689) is 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid is CN1C(=O)Cc2c1nc1ccccc1c2N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.N#Cc1ccccc1CBr.O=C(O)C(F)(F)F.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc3ccccc3c(N3CCC[C@@H](N)C3)c21.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc3ccccc3c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21.

What is the InChIKey of 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is YFKUGVPNAODWHI-JSHRKZNDSA-N. The full InChI is InChI=1S/C29H32N6O3.C24H24N6O.C22H28N4O3.C8H6BrN.C2HF3O2/c1-29(2,3)38-27(36)31-20-12-10-16-34(18-20)24-21-13-7-9-15-23(21)32-26-25(24)35(28(37)33(26)5)17-19-11-6-8-14-22(19)30-4;1-26-19-11-5-3-8-16(19)14-30-22-21(29-13-7-9-17(25)15-29)18-10-4-6-12-20(18)27-23(22)28(2)24(30)31;1-22(2,3)29-21(28)23-14-8-7-11-26(13-14)19-15-9-5-6-10-17(15)24-20-16(19)12-18(27)25(20)4;9-5-7-3-1-2-4-8(7)6-10;3-2(4,5)1(6)7/h6-9,11,13-15,20H,10,12,16-18H2,1-3,5H3,(H,31,36);3-6,8,10-12,17H,7,9,13-15,25H2,2H3;5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,23,28);1-4H,5H2;(H,6,7)/t20-;17-;14-;;/m111../s1.

What are the key properties of 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?

9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1631.67 g/mol, XLogP of 14.73, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]quinolin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]quinolin-4-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159603689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).