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

C34H45FN6O5 — CID 53237604

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

propan-2-yl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate (PubChem CID 53237604) has the molecular formula C34H45FN6O5 and a molecular weight of 636.77 g/mol. Its IUPAC name is propan-2-yl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
• PubChem CID: 53237604
• Molecular Formula: C34H45FN6O5
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.34
• IUPAC Name: propan-2-yl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
• SMILES: CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(F)c(OCC(=O)OC(C)C)c1
• InChI: InChI=1S/C34H45FN6O5/c1-6-39(7-2)21-30(42)40(20-24-13-14-26(35)28(19-24)45-22-31(43)46-23(3)4)16-10-17-41-29(15-18-44-5)38-32-33(41)25-11-8-9-12-27(25)37-34(32)36/h8-9,11-14,19,23H,6-7,10,15-18,20-22H2,1-5H3,(H2,36,37)
• InChIKey: JEXCBCBRSJJXPJ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate (CID 53237604) is propan-2-yl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(F)c(OCC(=O)OC(C)C)c1.

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

The InChIKey is JEXCBCBRSJJXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6O5/c1-6-39(7-2)21-30(42)40(20-24-13-14-26(35)28(19-24)45-22-31(43)46-23(3)4)16-10-17-41-29(15-18-44-5)38-32-33(41)25-11-8-9-12-27(25)37-34(32)36/h8-9,11-14,19,23H,6-7,10,15-18,20-22H2,1-5H3,(H2,36,37).

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

propan-2-yl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate has a molecular weight of 636.77 g/mol, XLogP of 4.59, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 53237604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).