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

C35H47N7O5 — CID 67223685

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

2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid (PubChem CID 67223685) has the molecular formula C35H47N7O5 and a molecular weight of 645.81 g/mol. Its IUPAC name is 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid
• PubChem CID: 67223685
• Molecular Formula: C35H47N7O5
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.36
• IUPAC Name: 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)O)cc1)C(=O)CN1CCN(CCOC)CC1
• InChI: InChI=1S/C35H47N7O5/c1-3-4-10-30-38-33-34(28-8-5-6-9-29(28)37-35(33)36)42(30)16-7-15-41(23-26-11-13-27(14-12-26)47-25-32(44)45)31(43)24-40-19-17-39(18-20-40)21-22-46-2/h5-6,8-9,11-14H,3-4,7,10,15-25H2,1-2H3,(H2,36,37)(H,44,45)
• InChIKey: HRIYDEDFJSZODN-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 139.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid (CID 67223685) is 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)O)cc1)C(=O)CN1CCN(CCOC)CC1.

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

The InChIKey is HRIYDEDFJSZODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O5/c1-3-4-10-30-38-33-34(28-8-5-6-9-29(28)37-35(33)36)42(30)16-7-15-41(23-26-11-13-27(14-12-26)47-25-32(44)45)31(43)24-40-19-17-39(18-20-40)21-22-46-2/h5-6,8-9,11-14H,3-4,7,10,15-25H2,1-2H3,(H2,36,37)(H,44,45).

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

2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 645.81 g/mol, XLogP of 3.66, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 67223685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).