[N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C33H42N8O5 — CID 135317746

About [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 135317746) has the molecular formula C33H42N8O5 and a molecular weight of 630.75 g/mol. Its IUPAC name is [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 135317746
• Molecular Formula: C33H42N8O5
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.33
• IUPAC Name: [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1ccc(C/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H42N8O5/c1-5-6-13-25-38-26-27(23-11-7-8-12-24(23)37-28(26)34)41(25)19-10-9-18-35-29(42)22-16-14-21(15-17-22)20-36-30(39-31(43)44)40-32(45)46-33(2,3)4/h7-8,11-12,14-17H,5-6,9-10,13,18-20H2,1-4H3,(H2,34,37)(H,35,42)(H,43,44)(H2,36,39,40,45)
• InChIKey: JFGXEKPRGQKJBF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 185.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 135317746) is [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

What is the SMILES notation for [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The canonical SMILES for [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1ccc(C/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The InChIKey is JFGXEKPRGQKJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O5/c1-5-6-13-25-38-26-27(23-11-7-8-12-24(23)37-28(26)34)41(25)19-10-9-18-35-29(42)22-16-14-21(15-17-22)20-36-30(39-31(43)44)40-32(45)46-33(2,3)4/h7-8,11-12,14-17H,5-6,9-10,13,18-20H2,1-4H3,(H2,34,37)(H,35,42)(H,43,44)(H2,36,39,40,45).

What are the key properties of [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

[N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 630.75 g/mol, XLogP of 5.37, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 135317746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).