tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole

C54H72BBrN12O6 — CID 158539597

About tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole

tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole (PubChem CID 158539597) has the molecular formula C54H72BBrN12O6 and a molecular weight of 1075.96 g/mol. Its IUPAC name is tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole.

Molecular Properties

• Compound Name: tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
• PubChem CID: 158539597
• Molecular Formula: C54H72BBrN12O6
• Molecular Weight: 1075.96 g/mol
• Exact Mass: 1074.50
• IUPAC Name: tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
• SMILES: CC1(C)OB(C2=CC=NC2)OC1(C)C.CCN(Cc1nc2c(N)nc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2c(N)nc3cc(C4=CC=NC4)ccc3c2n1CC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30N6O2.C20H26BrN5O2.C10H16BNO2/c1-6-29(23(31)32-24(3,4)5)14-19-28-20-21(30(19)7-2)17-9-8-15(16-10-11-26-13-16)12-18(17)27-22(20)25;1-6-25(19(27)28-20(3,4)5)11-15-24-16-17(26(15)7-2)13-9-8-12(21)10-14(13)23-18(16)22;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8/h8-12H,6-7,13-14H2,1-5H3,(H2,25,27);8-10H,6-7,11H2,1-5H3,(H2,22,23);5-6H,7H2,1-4H3
• InChIKey: HOIVYSOWSJDXIH-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 215.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.96
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole?

The IUPAC name of tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole (CID 158539597) is tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole.

What is the SMILES notation for tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole?

The canonical SMILES for tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole is CC1(C)OB(C2=CC=NC2)OC1(C)C.CCN(Cc1nc2c(N)nc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2c(N)nc3cc(C4=CC=NC4)ccc3c2n1CC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole?

The InChIKey is HOIVYSOWSJDXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.C20H26BrN5O2.C10H16BNO2/c1-6-29(23(31)32-24(3,4)5)14-19-28-20-21(30(19)7-2)17-9-8-15(16-10-11-26-13-16)12-18(17)27-22(20)25;1-6-25(19(27)28-20(3,4)5)11-15-24-16-17(26(15)7-2)13-9-8-12(21)10-14(13)23-18(16)22;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8/h8-12H,6-7,13-14H2,1-5H3,(H2,25,27);8-10H,6-7,11H2,1-5H3,(H2,22,23);5-6H,7H2,1-4H3.

What are the key properties of tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole?

tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole has a molecular weight of 1075.96 g/mol, XLogP of 10.75, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole is sourced from PubChem (CID 158539597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).