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-methoxyphenoxy]acetate

C35H48N6O6 — CID 53236486

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-methoxyphenoxy]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-methoxyphenoxy]acetate (PubChem CID 53236486) has the molecular formula C35H48N6O6 and a molecular weight of 648.81 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-methoxyphenoxy]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-methoxyphenoxy]acetate
• PubChem CID: 53236486
• Molecular Formula: C35H48N6O6
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.36
• 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-methoxyphenoxy]acetate
• SMILES: CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(OC)c(OCC(=O)OC(C)C)c1
• InChI: InChI=1S/C35H48N6O6/c1-7-39(8-2)22-31(42)40(21-25-14-15-28(45-6)29(20-25)46-23-32(43)47-24(3)4)17-11-18-41-30(16-19-44-5)38-33-34(41)26-12-9-10-13-27(26)37-35(33)36/h9-10,12-15,20,24H,7-8,11,16-19,21-23H2,1-6H3,(H2,36,37)
• InChIKey: LUNDZCGIYOLYFY-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methoxyphenoxy]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-methoxyphenoxy]acetate (CID 53236486) 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-methoxyphenoxy]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-methoxyphenoxy]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-methoxyphenoxy]acetate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(OC)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-methoxyphenoxy]acetate?

The InChIKey is LUNDZCGIYOLYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O6/c1-7-39(8-2)22-31(42)40(21-25-14-15-28(45-6)29(20-25)46-23-32(43)47-24(3)4)17-11-18-41-30(16-19-44-5)38-33-34(41)26-12-9-10-13-27(26)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-methoxyphenoxy]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-methoxyphenoxy]acetate has a molecular weight of 648.81 g/mol, XLogP of 4.46, 18 rotatable bonds, 1 hydrogen bond donors, and 11 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-methoxyphenoxy]acetate is sourced from PubChem (CID 53236486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).