tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride

C116H153BCl2N22O13 — CID 158348200

About tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride

tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride (PubChem CID 158348200) has the molecular formula C116H153BCl2N22O13 and a molecular weight of 2145.36 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 158348200
• Molecular Formula: C116H153BCl2N22O13
• Molecular Weight: 2145.36 g/mol
• Exact Mass: 2143.15
• IUPAC Name: tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Cl.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(N4CCN(C(=O)c5cccnc5)CC4)cc3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(N4CCNCC4)cc3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(Cl)nc21.O=C(O)c1cccnc1
• InChI: InChI=1S/C28H32N6O2.C27H37N5O3.C22H29N5O.C21H33BN2O4.C12H16ClN3O.C6H5NO2.ClH/c1-28(2,3)19-34-24-12-11-23(30-25(24)31(4)27(34)36)20-7-9-22(10-8-20)32-14-16-33(17-15-32)26(35)21-6-5-13-29-18-21;1-26(2,3)18-32-22-13-12-21(28-23(22)29(7)24(32)33)19-8-10-20(11-9-19)30-14-16-31(17-15-30)25(34)35-27(4,5)6;1-22(2,3)15-27-19-10-9-18(24-20(19)25(4)21(27)28)16-5-7-17(8-6-16)26-13-11-23-12-14-26;1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22;1-12(2,3)7-16-8-5-6-9(13)14-10(8)15(4)11(16)17;8-6(9)5-2-1-3-7-4-5;/h5-13,18H,14-17,19H2,1-4H3;8-13H,14-18H2,1-7H3;5-10,23H,11-15H2,1-4H3;8-11H,12-15H2,1-7H3;5-6H,7H2,1-4H3;1-4H,(H,8,9);1H
• InChIKey: HACXOHJJPHORMZ-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 345.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2145.36
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

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 tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride (CID 158348200) is tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Cl.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(N4CCN(C(=O)c5cccnc5)CC4)cc3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(N4CCNCC4)cc3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(Cl)nc21.O=C(O)c1cccnc1.

What is the InChIKey of tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride?

The InChIKey is HACXOHJJPHORMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2.C27H37N5O3.C22H29N5O.C21H33BN2O4.C12H16ClN3O.C6H5NO2.ClH/c1-28(2,3)19-34-24-12-11-23(30-25(24)31(4)27(34)36)20-7-9-22(10-8-20)32-14-16-33(17-15-32)26(35)21-6-5-13-29-18-21;1-26(2,3)18-32-22-13-12-21(28-23(22)29(7)24(32)33)19-8-10-20(11-9-19)30-14-16-31(17-15-30)25(34)35-27(4,5)6;1-22(2,3)15-27-19-10-9-18(24-20(19)25(4)21(27)28)16-5-7-17(8-6-16)26-13-11-23-12-14-26;1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22;1-12(2,3)7-16-8-5-6-9(13)14-10(8)15(4)11(16)17;8-6(9)5-2-1-3-7-4-5;/h5-13,18H,14-17,19H2,1-4H3;8-13H,14-18H2,1-7H3;5-10,23H,11-15H2,1-4H3;8-11H,12-15H2,1-7H3;5-6H,7H2,1-4H3;1-4H,(H,8,9);1H.

What are the key properties of tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride?

tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 2145.36 g/mol, XLogP of 17.85, 14 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 158348200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).