methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate

C36H48N8O4 — CID 171350031

About methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 171350031) has the molecular formula C36H48N8O4 and a molecular weight of 656.83 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate
• PubChem CID: 171350031
• Molecular Formula: C36H48N8O4
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.38
• IUPAC Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCN(C(=O)NCC)CC1
• InChI: InChI=1S/C36H48N8O4/c1-4-6-16-30-40-32-33(28-14-7-8-15-29(28)39-34(32)37)44(30)20-11-19-43(24-26-12-9-13-27(23-26)35(46)48-3)31(45)25-41-17-10-18-42(22-21-41)36(47)38-5-2/h7-9,12-15,23H,4-6,10-11,16-22,24-25H2,1-3H3,(H2,37,39)(H,38,47)
• InChIKey: KXZAVYYTUSDRDT-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 138.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate?

The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate (CID 171350031) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate?

The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCN(C(=O)NCC)CC1.

What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate?

The InChIKey is KXZAVYYTUSDRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O4/c1-4-6-16-30-40-32-33(28-14-7-8-15-29(28)39-34(32)37)44(30)20-11-19-43(24-26-12-9-13-27(23-26)35(46)48-3)31(45)25-41-17-10-18-42(22-21-41)36(47)38-5-2/h7-9,12-15,23H,4-6,10-11,16-22,24-25H2,1-3H3,(H2,37,39)(H,38,47).

What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate?

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 656.83 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171350031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).