3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid

C41H54N4O9 — CID 175941364

About 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid

3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid (PubChem CID 175941364) has the molecular formula C41H54N4O9 and a molecular weight of 746.90 g/mol. Its IUPAC name is 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid
• PubChem CID: 175941364
• Molecular Formula: C41H54N4O9
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.39
• IUPAC Name: 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid
• SMILES: CCCCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4cccc(C(=O)O)c4)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H54N4O9/c1-13-14-18-30-43-31-32(44(30)24-41(11,12)54-37(50)53-40(8,9)10)28-20-19-26(21-25-16-15-17-27(22-25)34(46)47)23-29(28)42-33(31)45(35(48)51-38(2,3)4)36(49)52-39(5,6)7/h15-17,19-20,22-23H,13-14,18,21,24H2,1-12H3,(H,46,47)
• InChIKey: VZDBLZTXZNYAHH-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 159.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
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 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid?

The IUPAC name of 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid (CID 175941364) is 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid is CCCCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4cccc(C(=O)O)c4)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C.

What is the InChIKey of 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid?

The InChIKey is VZDBLZTXZNYAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N4O9/c1-13-14-18-30-43-31-32(44(30)24-41(11,12)54-37(50)53-40(8,9)10)28-20-19-26(21-25-16-15-17-27(22-25)34(46)47)23-29(28)42-33(31)45(35(48)51-38(2,3)4)36(49)52-39(5,6)7/h15-17,19-20,22-23H,13-14,18,21,24H2,1-12H3,(H,46,47).

What are the key properties of 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid?

3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid has a molecular weight of 746.90 g/mol, XLogP of 9.62, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid is sourced from PubChem (CID 175941364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).