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-methylphenoxy]acetate

C35H48N6O5 — CID 53236252

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-methylphenoxy]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-methylphenoxy]acetate (PubChem CID 53236252) has the molecular formula C35H48N6O5 and a molecular weight of 632.81 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-methylphenoxy]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-methylphenoxy]acetate
• PubChem CID: 53236252
• Molecular Formula: C35H48N6O5
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.37
• 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-methylphenoxy]acetate
• SMILES: CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(C)c(OCC(=O)OC(C)C)c1
• InChI: InChI=1S/C35H48N6O5/c1-7-39(8-2)22-31(42)40(21-26-15-14-25(5)29(20-26)45-23-32(43)46-24(3)4)17-11-18-41-30(16-19-44-6)38-33-34(41)27-12-9-10-13-28(27)37-35(33)36/h9-10,12-15,20,24H,7-8,11,16-19,21-23H2,1-6H3,(H2,36,37)
• InChIKey: PUXWTNHVRLCPFC-UHFFFAOYSA-N
• XLogP: 4.76
• 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	632.81
LogP ≤ 5	4.76
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-methylphenoxy]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-methylphenoxy]acetate (CID 53236252) 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-methylphenoxy]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-methylphenoxy]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-methylphenoxy]acetate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(C)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-methylphenoxy]acetate?

The InChIKey is PUXWTNHVRLCPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O5/c1-7-39(8-2)22-31(42)40(21-26-15-14-25(5)29(20-26)45-23-32(43)46-24(3)4)17-11-18-41-30(16-19-44-6)38-33-34(41)27-12-9-10-13-28(27)37-35(33)36/h9-10,12-15,20,24H,7-8,11,16-19,21-23H2,1-6H3,(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-methylphenoxy]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-methylphenoxy]acetate has a molecular weight of 632.81 g/mol, XLogP of 4.76, 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-methylphenoxy]acetate is sourced from PubChem (CID 53236252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).