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

C33H43N7O5 — CID 67224031

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

2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 67224031) has the molecular formula C33H43N7O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid
• PubChem CID: 67224031
• Molecular Formula: C33H43N7O5
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)C(=O)O)c1)C(=O)CN1CCN(C)CC1
• InChI: InChI=1S/C33H43N7O5/c1-23(33(42)43)45-25-9-6-8-24(20-25)21-39(29(41)22-38-17-15-37(2)16-18-38)13-7-14-40-28(12-19-44-3)36-30-31(40)26-10-4-5-11-27(26)35-32(30)34/h4-6,8-11,20,23H,7,12-19,21-22H2,1-3H3,(H2,34,35)(H,42,43)
• InChIKey: XXZZWDMSHAVEME-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 139.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid (CID 67224031) is 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid is COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)C(=O)O)c1)C(=O)CN1CCN(C)CC1.

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

The InChIKey is XXZZWDMSHAVEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O5/c1-23(33(42)43)45-25-9-6-8-24(20-25)21-39(29(41)22-38-17-15-37(2)16-18-38)13-7-14-40-28(12-19-44-3)36-30-31(40)26-10-4-5-11-27(26)35-32(30)34/h4-6,8-11,20,23H,7,12-19,21-22H2,1-3H3,(H2,34,35)(H,42,43).

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

2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 617.75 g/mol, XLogP of 2.87, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 67224031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).