tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C62H70BBrN14O8 — CID 157374597

About tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157374597) has the molecular formula C62H70BBrN14O8 and a molecular weight of 1230.05 g/mol. Its IUPAC name is tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 157374597
• Molecular Formula: C62H70BBrN14O8
• Molecular Weight: 1230.05 g/mol
• Exact Mass: 1228.48
• IUPAC Name: tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Cn1c(=O)n(C2CN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CN(C(=O)OC(C)(C)C)C3)c(=O)n5C)cn2)cn1.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cn1
• InChI: InChI=1S/C28H29N7O3.C19H21BrN4O3.C15H20BN3O2/c1-28(2,3)38-27(37)34-15-20(16-34)35-25-21-10-17(6-9-23(21)30-13-24(25)33(5)26(35)36)18-7-8-22(29-11-18)19-12-31-32(4)14-19;1-19(2,3)27-18(26)23-9-12(10-23)24-16-13-7-11(20)5-6-14(13)21-8-15(16)22(4)17(24)25;1-14(2)15(3,4)21-16(20-14)12-6-7-13(17-9-12)11-8-18-19(5)10-11/h6-14,20H,15-16H2,1-5H3;5-8,12H,9-10H2,1-4H3;6-10H,1-5H3
• InChIKey: BKECFZQMEJEBLC-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 218.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.05
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157374597) is tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cn1c(=O)n(C2CN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CN(C(=O)OC(C)(C)C)C3)c(=O)n5C)cn2)cn1.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cn1.

What is the InChIKey of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is BKECFZQMEJEBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3.C19H21BrN4O3.C15H20BN3O2/c1-28(2,3)38-27(37)34-15-20(16-34)35-25-21-10-17(6-9-23(21)30-13-24(25)33(5)26(35)36)18-7-8-22(29-11-18)19-12-31-32(4)14-19;1-19(2,3)27-18(26)23-9-12(10-23)24-16-13-7-11(20)5-6-14(13)21-8-15(16)22(4)17(24)25;1-14(2)15(3,4)21-16(20-14)12-6-7-13(17-9-12)11-8-18-19(5)10-11/h6-14,20H,15-16H2,1-5H3;5-8,12H,9-10H2,1-4H3;6-10H,1-5H3.

What are the key properties of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1230.05 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)azetidine-1-carboxylate;tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]azetidine-1-carboxylate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157374597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).