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

C36H49N7O4 — CID 25106348

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

methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 25106348) has the molecular formula C36H49N7O4 and a molecular weight of 643.83 g/mol. Its IUPAC name is methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
• PubChem CID: 25106348
• Molecular Formula: C36H49N7O4
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.38
• IUPAC Name: methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(CCOC)CC1
• InChI: InChI=1S/C36H49N7O4/c1-4-5-14-31-39-34-35(29-12-6-7-13-30(29)38-36(34)37)43(31)16-9-15-42(25-28-11-8-10-27(23-28)24-33(45)47-3)32(44)26-41-19-17-40(18-20-41)21-22-46-2/h6-8,10-13,23H,4-5,9,14-22,24-26H2,1-3H3,(H2,37,38)
• InChIKey: JXQDWYKXXBRDST-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (CID 25106348) is methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(CCOC)CC1.

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

The InChIKey is JXQDWYKXXBRDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O4/c1-4-5-14-31-39-34-35(29-12-6-7-13-30(29)38-36(34)37)43(31)16-9-15-42(25-28-11-8-10-27(23-28)24-33(45)47-3)32(44)26-41-19-17-40(18-20-41)21-22-46-2/h6-8,10-13,23H,4-5,9,14-22,24-26H2,1-3H3,(H2,37,38).

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

methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 643.83 g/mol, XLogP of 3.91, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).