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

C33H44N6O4 — CID 67223563

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

2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 67223563) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid
• PubChem CID: 67223563
• Molecular Formula: C33H44N6O4
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.34
• IUPAC Name: 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)C(=O)O)c1)C(=O)CN(CC)CC
• InChI: InChI=1S/C33H44N6O4/c1-5-8-17-28-36-30-31(26-15-9-10-16-27(26)35-32(30)34)39(28)19-12-18-38(29(40)22-37(6-2)7-3)21-24-13-11-14-25(20-24)43-23(4)33(41)42/h9-11,13-16,20,23H,5-8,12,17-19,21-22H2,1-4H3,(H2,34,35)(H,41,42)
• InChIKey: AGZXIUPNFLSKPC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid (CID 67223563) is 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)C(=O)O)c1)C(=O)CN(CC)CC.

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

The InChIKey is AGZXIUPNFLSKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-5-8-17-28-36-30-31(26-15-9-10-16-27(26)35-32(30)34)39(28)19-12-18-38(29(40)22-37(6-2)7-3)21-24-13-11-14-25(20-24)43-23(4)33(41)42/h9-11,13-16,20,23H,5-8,12,17-19,21-22H2,1-4H3,(H2,34,35)(H,41,42).

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

2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 588.75 g/mol, XLogP of 5.12, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 67223563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).