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

C35H47N7O4 — CID 171350639

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 171350639) has the molecular formula C35H47N7O4 and a molecular weight of 629.81 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate
• PubChem CID: 171350639
• Molecular Formula: C35H47N7O4
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.37
• IUPAC Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(CCOC)CC1
• InChI: InChI=1S/C35H47N7O4/c1-4-5-14-30-38-32-33(28-12-6-7-13-29(28)37-34(32)36)42(30)16-9-15-41(24-26-10-8-11-27(23-26)35(44)46-3)31(43)25-40-19-17-39(18-20-40)21-22-45-2/h6-8,10-13,23H,4-5,9,14-22,24-25H2,1-3H3,(H2,36,37)
• InChIKey: CFXSIWJTOFOUSC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate (CID 171350639) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(CCOC)CC1.

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

The InChIKey is CFXSIWJTOFOUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O4/c1-4-5-14-30-38-32-33(28-12-6-7-13-29(28)37-34(32)36)42(30)16-9-15-41(24-26-10-8-11-27(23-26)35(44)46-3)31(43)25-40-19-17-39(18-20-40)21-22-45-2/h6-8,10-13,23H,4-5,9,14-22,24-25H2,1-3H3,(H2,36,37).

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 629.81 g/mol, XLogP of 3.98, 15 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171350639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).