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

C33H46N6O4 — CID 123184848

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

ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate (PubChem CID 123184848) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate
• PubChem CID: 123184848
• Molecular Formula: C33H46N6O4
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.36
• IUPAC Name: ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccccc1CN(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)CCN(CC)CC
• InChI: InChI=1S/C33H46N6O4/c1-5-37(6-2)20-21-38(23-25-13-8-11-16-28(25)43-24-30(40)42-7-3)18-12-19-39-29(17-22-41-4)36-31-32(39)26-14-9-10-15-27(26)35-33(31)34/h8-11,13-16H,5-7,12,17-24H2,1-4H3,(H2,34,35)
• InChIKey: VJADWGYHQXUHQJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate (CID 123184848) is ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1CN(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)CCN(CC)CC.

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

The InChIKey is VJADWGYHQXUHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O4/c1-5-37(6-2)20-21-38(23-25-13-8-11-16-28(25)43-24-30(40)42-7-3)18-12-19-39-29(17-22-41-4)36-31-32(39)26-14-9-10-15-27(26)35-33(31)34/h8-11,13-16H,5-7,12,17-24H2,1-4H3,(H2,34,35).

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

ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate has a molecular weight of 590.77 g/mol, XLogP of 4.53, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)ethyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 123184848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).