dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid

C118H172BrF3K2N32O18 — CID 159173819

About dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid

dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid (PubChem CID 159173819) has the molecular formula C118H172BrF3K2N32O18 and a molecular weight of 2541.97 g/mol. Its IUPAC name is dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid
• PubChem CID: 159173819
• Molecular Formula: C118H172BrF3K2N32O18
• Molecular Weight: 2541.97 g/mol
• Exact Mass: 2539.19
• IUPAC Name: dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid
• SMILES: C.C.CN(C)c1cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c2c(n1)N(C)C(=O)C2.CNc1nc(N(C)C)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1N.CNc1nc(N(C)C)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=C(O)C(F)(F)F.O=CO[O-].[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc(N(C)C)cc(N3CCC[C@@H](N)C3)c21.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc(N(C)C)cc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21.[H-].[K+].[K+]
• InChI: InChI=1S/C27H35N7O3.C22H27N7O.C20H31N5O3.C18H30N6O4.C18H32N6O2.C8H6BrN.C2HF3O2.CH2O3.2CH4.2K.H/c1-27(2,3)37-25(35)29-19-12-10-14-33(17-19)21-15-22(31(5)6)30-24-23(21)34(26(36)32(24)7)16-18-11-8-9-13-20(18)28-4;1-24-17-10-6-5-8-15(17)13-29-20-18(28-11-7-9-16(23)14-28)12-19(26(2)3)25-21(20)27(4)22(29)30;1-20(2,3)28-19(27)21-13-8-7-9-25(12-13)15-11-16(23(4)5)22-18-14(15)10-17(26)24(18)6;1-18(2,3)28-17(25)20-12-8-7-9-23(11-12)13-10-14(22(5)6)21-16(19-4)15(13)24(26)27;1-18(2,3)26-17(25)21-12-8-7-9-24(11-12)13-10-14(23(5)6)22-16(20-4)15(13)19;9-5-7-3-1-2-4-8(7)6-10;3-2(4,5)1(6)7;2-1-4-3;;;;;/h8-9,11,13,15,19H,10,12,14,16-17H2,1-3,5-7H3,(H,29,35);5-6,8,10,12,16H,7,9,11,13-14,23H2,2-4H3;11,13H,7-10,12H2,1-6H3,(H,21,27);10,12H,7-9,11H2,1-6H3,(H,19,21)(H,20,25);10,12H,7-9,11,19H2,1-6H3,(H,20,22)(H,21,25);1-4H,5H2;(H,6,7);1,3H;2*1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/t19-;16-;13-;2*12-;;;;;;;;/m11111......../s1
• InChIKey: VUQAKHBFEKLCSV-ZJPRATDBSA-M
• XLogP: 10.15
• TPSA: 562.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 23
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2541.97
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid?

The IUPAC name of dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid (CID 159173819) is dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid?

The canonical SMILES for dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid is C.C.CN(C)c1cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c2c(n1)N(C)C(=O)C2.CNc1nc(N(C)C)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1N.CNc1nc(N(C)C)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=C(O)C(F)(F)F.O=CO[O-].[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc(N(C)C)cc(N3CCC[C@@H](N)C3)c21.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc(N(C)C)cc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21.[H-].[K+].[K+].

What is the InChIKey of dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid?

The InChIKey is VUQAKHBFEKLCSV-ZJPRATDBSA-M. The full InChI is InChI=1S/C27H35N7O3.C22H27N7O.C20H31N5O3.C18H30N6O4.C18H32N6O2.C8H6BrN.C2HF3O2.CH2O3.2CH4.2K.H/c1-27(2,3)37-25(35)29-19-12-10-14-33(17-19)21-15-22(31(5)6)30-24-23(21)34(26(36)32(24)7)16-18-11-8-9-13-20(18)28-4;1-24-17-10-6-5-8-15(17)13-29-20-18(28-11-7-9-16(23)14-28)12-19(26(2)3)25-21(20)27(4)22(29)30;1-20(2,3)28-19(27)21-13-8-7-9-25(12-13)15-11-16(23(4)5)22-18-14(15)10-17(26)24(18)6;1-18(2,3)28-17(25)20-12-8-7-9-23(11-12)13-10-14(22(5)6)21-16(19-4)15(13)24(26)27;1-18(2,3)26-17(25)21-12-8-7-9-24(11-12)13-10-14(23(5)6)22-16(20-4)15(13)19;9-5-7-3-1-2-4-8(7)6-10;3-2(4,5)1(6)7;2-1-4-3;;;;;/h8-9,11,13,15,19H,10,12,14,16-17H2,1-3,5-7H3,(H,29,35);5-6,8,10,12,16H,7,9,11,13-14,23H2,2-4H3;11,13H,7-10,12H2,1-6H3,(H,21,27);10,12H,7-9,11H2,1-6H3,(H,19,21)(H,20,25);10,12H,7-9,11,19H2,1-6H3,(H,20,22)(H,21,25);1-4H,5H2;(H,6,7);1,3H;2*1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/t19-;16-;13-;2*12-;;;;;;;;/m11111......../s1.

What are the key properties of dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid?

dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid has a molecular weight of 2541.97 g/mol, XLogP of 10.15, 23 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-(dimethylamino)-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-(dimethylamino)-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-(dimethylamino)-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate;hydride;methane;oxido formate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159173819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).