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

C33H42N6O4 — CID 171348590

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate (PubChem CID 171348590) 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-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate
• PubChem CID: 171348590
• 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-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCC(O)CC1
• InChI: InChI=1S/C33H42N6O4/c1-3-4-13-28-36-30-31(26-11-5-6-12-27(26)35-32(30)34)39(28)17-8-16-38(29(41)22-37-18-14-25(40)15-19-37)21-23-9-7-10-24(20-23)33(42)43-2/h5-7,9-12,20,25,40H,3-4,8,13-19,21-22H2,1-2H3,(H2,34,35)
• InChIKey: VDCIVZYYLNRWKQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• 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	4.17
H-Bond Donors ≤ 5	2
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-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate?

The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate (CID 171348590) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate?

The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCC(O)CC1.

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

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

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate has a molecular weight of 586.74 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 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-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171348590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).