5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid

C114H160BClN20O14 — CID 158420185

About 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid

5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid (PubChem CID 158420185) has the molecular formula C114H160BClN20O14 and a molecular weight of 2080.92 g/mol. Its IUPAC name is 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid
• PubChem CID: 158420185
• Molecular Formula: C114H160BClN20O14
• Molecular Weight: 2080.92 g/mol
• Exact Mass: 2079.22
• IUPAC Name: 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid
• SMILES: CC1(C)CCC(B2OC(C)(C)C(C)(C)O2)=CC1NC(=O)OCc1ccccc1.CCO.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC(N)C(C)(C)CC3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC(NC(=O)OCc4ccccc4)C(C)(C)CC3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(Cl)nc21.Cn1cnc(C(=O)NC2C=C(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)c1.Cn1cnc(C(=O)O)c1
• InChI: InChI=1S/C28H36N4O3.C25H34N6O2.C22H32BNO4.C20H30N4O.C12H16ClN3O.C5H6N2O2.C2H6O/c1-27(2,3)18-32-22-13-12-21(29-24(22)31(6)26(32)34)20-14-15-28(4,5)23(16-20)30-25(33)35-17-19-10-8-7-9-11-19;1-24(2,3)14-31-19-9-8-17(27-21(19)30(7)23(31)33)16-10-11-25(4,5)20(12-16)28-22(32)18-13-29(6)15-26-18;1-20(2)13-12-17(23-27-21(3,4)22(5,6)28-23)14-18(20)24-19(25)26-15-16-10-8-7-9-11-16;1-19(2,3)12-24-15-8-7-14(22-17(15)23(6)18(24)25)13-9-10-20(4,5)16(21)11-13;1-12(2,3)7-16-8-5-6-9(13)14-10(8)15(4)11(16)17;1-7-2-4(5(8)9)6-3-7;1-2-3/h7-13,16,23H,14-15,17-18H2,1-6H3,(H,30,33);8-9,12-13,15,20H,10-11,14H2,1-7H3,(H,28,32);7-11,14,18H,12-13,15H2,1-6H3,(H,24,25);7-8,11,16H,9-10,12,21H2,1-6H3;5-6H,7H2,1-4H3;2-3H,1H3,(H,8,9);3H,2H2,1H3
• InChIKey: HAJXKFPDNJOBEV-UHFFFAOYSA-N
• XLogP: 19.32
• TPSA: 402.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.92
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid?

The IUPAC name of 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid (CID 158420185) is 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid.

What is the SMILES notation for 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid?

The canonical SMILES for 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid is CC1(C)CCC(B2OC(C)(C)C(C)(C)O2)=CC1NC(=O)OCc1ccccc1.CCO.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC(N)C(C)(C)CC3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC(NC(=O)OCc4ccccc4)C(C)(C)CC3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(Cl)nc21.Cn1cnc(C(=O)NC2C=C(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)c1.Cn1cnc(C(=O)O)c1.

What is the InChIKey of 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid?

The InChIKey is HAJXKFPDNJOBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3.C25H34N6O2.C22H32BNO4.C20H30N4O.C12H16ClN3O.C5H6N2O2.C2H6O/c1-27(2,3)18-32-22-13-12-21(29-24(22)31(6)26(32)34)20-14-15-28(4,5)23(16-20)30-25(33)35-17-19-10-8-7-9-11-19;1-24(2,3)14-31-19-9-8-17(27-21(19)30(7)23(31)33)16-10-11-25(4,5)20(12-16)28-22(32)18-13-29(6)15-26-18;1-20(2)13-12-17(23-27-21(3,4)22(5,6)28-23)14-18(20)24-19(25)26-15-16-10-8-7-9-11-16;1-19(2,3)12-24-15-8-7-14(22-17(15)23(6)18(24)25)13-9-10-20(4,5)16(21)11-13;1-12(2,3)7-16-8-5-6-9(13)14-10(8)15(4)11(16)17;1-7-2-4(5(8)9)6-3-7;1-2-3/h7-13,16,23H,14-15,17-18H2,1-6H3,(H,30,33);8-9,12-13,15,20H,10-11,14H2,1-7H3,(H,28,32);7-11,14,18H,12-13,15H2,1-6H3,(H,24,25);7-8,11,16H,9-10,12,21H2,1-6H3;5-6H,7H2,1-4H3;2-3H,1H3,(H,8,9);3H,2H2,1H3.

What are the key properties of 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid?

5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid has a molecular weight of 2080.92 g/mol, XLogP of 19.32, 17 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-amino-4,4-dimethylcyclohexen-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;benzyl N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]carbamate;benzyl N-[6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-yl]carbamate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;N-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6,6-dimethylcyclohex-2-en-1-yl]-1-methylimidazole-4-carboxamide;ethanol;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 158420185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).