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

C62H72BBrN16O8 — CID 160800490

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

tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 160800490) has the molecular formula C62H72BBrN16O8 and a molecular weight of 1260.08 g/mol. Its IUPAC name is tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 160800490
• Molecular Formula: C62H72BBrN16O8
• Molecular Weight: 1260.08 g/mol
• Exact Mass: 1258.50
• IUPAC Name: tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Cn1c(=O)n([C@H]2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n([C@H]3CCN(C(=O)OC(C)(C)C)C3)c(=O)n5C)cn2)nn1.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)nn1
• InChI: InChI=1S/C28H30N8O3.C20H23BrN4O3.C14H19BN4O2/c1-28(2,3)39-27(38)35-11-10-19(15-35)36-25-20-12-17(6-8-21(20)30-14-24(25)34(5)26(36)37)18-7-9-22(29-13-18)23-16-33(4)32-31-23;1-20(2,3)28-19(27)24-8-7-13(11-24)25-17-14-9-12(21)5-6-15(14)22-10-16(17)23(4)18(25)26;1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)12-9-19(5)18-17-12/h6-9,12-14,16,19H,10-11,15H2,1-5H3;5-6,9-10,13H,7-8,11H2,1-4H3;6-9H,1-5H3/t19-;13-;/m00./s1
• InChIKey: SCZVQZCJGHOGDG-OVNKVOPASA-N
• XLogP: 8.94
• TPSA: 244.38 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.08
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 160800490) is tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

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

The canonical SMILES for tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cn1c(=O)n([C@H]2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n([C@H]3CCN(C(=O)OC(C)(C)C)C3)c(=O)n5C)cn2)nn1.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)nn1.

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

The InChIKey is SCZVQZCJGHOGDG-OVNKVOPASA-N. The full InChI is InChI=1S/C28H30N8O3.C20H23BrN4O3.C14H19BN4O2/c1-28(2,3)39-27(38)35-11-10-19(15-35)36-25-20-12-17(6-8-21(20)30-14-24(25)34(5)26(36)37)18-7-9-22(29-13-18)23-16-33(4)32-31-23;1-20(2,3)28-19(27)24-8-7-13(11-24)25-17-14-9-12(21)5-6-15(14)22-10-16(17)23(4)18(25)26;1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)12-9-19(5)18-17-12/h6-9,12-14,16,19H,10-11,15H2,1-5H3;5-6,9-10,13H,7-8,11H2,1-4H3;6-9H,1-5H3/t19-;13-;/m00./s1.

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

tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1260.08 g/mol, XLogP of 8.94, 6 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 160800490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).