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

C60H70BBrN14O8 — CID 157226923

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

tert-butyl N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157226923) has the molecular formula C60H70BBrN14O8 and a molecular weight of 1206.03 g/mol. Its IUPAC name is tert-butyl N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: tert-butyl N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 157226923
• Molecular Formula: C60H70BBrN14O8
• Molecular Weight: 1206.03 g/mol
• Exact Mass: 1204.48
• IUPAC Name: tert-butyl N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Cn1c(=O)n(CCNC(=O)OC(C)(C)C)c2c3cc(Br)ccc3ncc21.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(CCNC(=O)OC(C)(C)C)c(=O)n5C)cn2)cn1.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cn1
• InChI: InChI=1S/C27H29N7O3.C18H21BrN4O3.C15H20BN3O2/c1-27(2,3)37-25(35)28-10-11-34-24-20-12-17(6-9-22(20)30-15-23(24)33(5)26(34)36)18-7-8-21(29-13-18)19-14-31-32(4)16-19;1-18(2,3)26-16(24)20-7-8-23-15-12-9-11(19)5-6-13(12)21-10-14(15)22(4)17(23)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/h6-9,12-16H,10-11H2,1-5H3,(H,28,35);5-6,9-10H,7-8H2,1-4H3,(H,20,24);6-10H,1-5H3
• InChIKey: ATQMCEALRAYWEW-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 236.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.03
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
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 N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of tert-butyl N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157226923) is tert-butyl N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;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 N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

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

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

The InChIKey is ATQMCEALRAYWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3.C18H21BrN4O3.C15H20BN3O2/c1-27(2,3)37-25(35)28-10-11-34-24-20-12-17(6-9-22(20)30-15-23(24)33(5)26(34)36)18-7-8-21(29-13-18)19-14-31-32(4)16-19;1-18(2,3)26-16(24)20-7-8-23-15-12-9-11(19)5-6-13(12)21-10-14(15)22(4)17(23)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/h6-9,12-16H,10-11H2,1-5H3,(H,28,35);5-6,9-10H,7-8H2,1-4H3,(H,20,24);6-10H,1-5H3.

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

tert-butyl N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1206.03 g/mol, XLogP of 8.83, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157226923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).