[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate

C32H45BrN4O8 — CID 176885324

About [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate

[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate (PubChem CID 176885324) has the molecular formula C32H45BrN4O8 and a molecular weight of 693.64 g/mol. Its IUPAC name is [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate
• PubChem CID: 176885324
• Molecular Formula: C32H45BrN4O8
• Molecular Weight: 693.64 g/mol
• Exact Mass: 692.24
• IUPAC Name: [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate
• SMILES: CCOCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Br)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H45BrN4O8/c1-13-41-17-22-35-23-24(36(22)18-32(11,12)45-28(40)44-31(8,9)10)20-15-14-19(33)16-21(20)34-25(23)37(26(38)42-29(2,3)4)27(39)43-30(5,6)7/h14-16H,13,17-18H2,1-12H3
• InChIKey: NWGHGZJFOXNHEH-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 131.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.64
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

The IUPAC name of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate (CID 176885324) is [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate.

What is the SMILES notation for [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

The canonical SMILES for [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate is CCOCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Br)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C.

What is the InChIKey of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

The InChIKey is NWGHGZJFOXNHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45BrN4O8/c1-13-41-17-22-35-23-24(36(22)18-32(11,12)45-28(40)44-31(8,9)10)20-15-14-19(33)16-21(20)34-25(23)37(26(38)42-29(2,3)4)27(39)43-30(5,6)7/h14-16H,13,17-18H2,1-12H3.

What are the key properties of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate has a molecular weight of 693.64 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 176885324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).