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

C33H42N6O4 — CID 25106779

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

methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetate (PubChem CID 25106779) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetate
• PubChem CID: 25106779
• Molecular Formula: C33H42N6O4
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.33
• IUPAC Name: methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C33H42N6O4/c1-3-4-10-28-36-31-32(26-8-5-6-9-27(26)35-33(31)34)39(28)16-7-15-38(29(40)23-37-17-19-43-20-18-37)22-25-13-11-24(12-14-25)21-30(41)42-2/h5-6,8-9,11-14H,3-4,7,10,15-23H2,1-2H3,(H2,34,35)
• InChIKey: QZTUTIRJBODVLE-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetate (CID 25106779) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCOCC1.

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

The InChIKey is QZTUTIRJBODVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O4/c1-3-4-10-28-36-31-32(26-8-5-6-9-27(26)35-33(31)34)39(28)16-7-15-38(29(40)23-37-17-19-43-20-18-37)22-25-13-11-24(12-14-25)21-30(41)42-2/h5-6,8-9,11-14H,3-4,7,10,15-23H2,1-2H3,(H2,34,35).

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

methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetate has a molecular weight of 586.74 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).