methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate

C33H42N6O4 — CID 171344013

About methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate (PubChem CID 171344013) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate
• PubChem CID: 171344013
• Molecular Formula: C33H42N6O4
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.33
• IUPAC Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCOCC1
• InChI: InChI=1S/C33H42N6O4/c1-3-4-14-28-36-30-31(26-12-5-6-13-27(26)35-32(30)34)39(28)17-8-16-38(29(40)23-37-15-9-19-43-20-18-37)22-24-10-7-11-25(21-24)33(41)42-2/h5-7,10-13,21H,3-4,8-9,14-20,22-23H2,1-2H3,(H2,34,35)
• InChIKey: STJGQFRCYRHPOW-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate?

The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate (CID 171344013) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate?

The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCOCC1.

What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate?

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

What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate?

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate has a molecular weight of 586.74 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(1,4-oxazepan-4-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171344013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).