methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate

C34H46N6O4 — CID 53238522

About methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate

methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate (PubChem CID 53238522) has the molecular formula C34H46N6O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate
• PubChem CID: 53238522
• Molecular Formula: C34H46N6O4
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.36
• IUPAC Name: methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN1CCOCC1)Cc1cccc(OCC(=O)OC)c1
• InChI: InChI=1S/C34H46N6O4/c1-3-4-14-30-37-32-33(28-12-5-6-13-29(28)36-34(32)35)40(30)18-9-17-39(16-8-15-38-19-21-43-22-20-38)24-26-10-7-11-27(23-26)44-25-31(41)42-2/h5-7,10-13,23H,3-4,8-9,14-22,24-25H2,1-2H3,(H2,35,36)
• InChIKey: GAHFXUIVBLPINY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate (CID 53238522) is methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN1CCOCC1)Cc1cccc(OCC(=O)OC)c1.

What is the InChIKey of methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate?

The InChIKey is GAHFXUIVBLPINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O4/c1-3-4-14-30-37-32-33(28-12-5-6-13-29(28)36-34(32)35)40(30)18-9-17-39(16-8-15-38-19-21-43-22-20-38)24-26-10-7-11-27(23-26)44-25-31(41)42-2/h5-7,10-13,23H,3-4,8-9,14-22,24-25H2,1-2H3,(H2,35,36).

What are the key properties of methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate?

methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate has a molecular weight of 602.78 g/mol, XLogP of 4.68, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53238522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).