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

C30H38N6O5 — CID 67227404

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

2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid (PubChem CID 67227404) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid
• PubChem CID: 67227404
• Molecular Formula: C30H38N6O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid
• SMILES: CCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)O)c1
• InChI: InChI=1S/C30H38N6O5/c1-4-34(2)19-26(37)35(18-21-9-7-10-22(17-21)41-20-27(38)39)14-8-15-36-25(13-16-40-3)33-28-29(36)23-11-5-6-12-24(23)32-30(28)31/h5-7,9-12,17H,4,8,13-16,18-20H2,1-3H3,(H2,31,32)(H,38,39)
• InChIKey: PSSXXEWDXYBTNN-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 136.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid (CID 67227404) is 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid is CCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)O)c1.

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

The InChIKey is PSSXXEWDXYBTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-4-34(2)19-26(37)35(18-21-9-7-10-22(17-21)41-20-27(38)39)14-8-15-36-25(13-16-40-3)33-28-29(36)23-11-5-6-12-24(23)32-30(28)31/h5-7,9-12,17H,4,8,13-16,18-20H2,1-3H3,(H2,31,32)(H,38,39).

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

2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 562.67 g/mol, XLogP of 3.19, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 67227404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).