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

C₃₄H₄₄N₆O₄ — CID 53237826

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

Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate (PubChem CID 53237826) has the molecular formula C₃₄H₄₄N₆O₄ and a molecular weight of 600.76 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate
• PubChem CID: 53237826
• Molecular Formula: C₃₄H₄₄N₆O₄
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.34
• IUPAC Name: methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN1CCCCC1
• InChI: InChI=1S/C34H44N6O4/c1-3-4-13-29-37-32-33(27-11-6-7-12-28(27)36-34(32)35)40(29)21-10-20-39(30(41)23-38-18-8-5-9-19-38)22-25-14-16-26(17-15-25)44-24-31(42)43-2/h6-7,11-12,14-17H,3-5,8-10,13,18-24H2,1-2H3,(H2,35,36)
• InChIKey: YXAMILGUBZWOED-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	4.97
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-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate?

The IUPAC name of Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate (CID 53237826) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate.

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

The canonical SMILES for Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN1CCCCC1.

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

The InChIKey is YXAMILGUBZWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4/c1-3-4-13-29-37-32-33(27-11-6-7-12-28(27)36-34(32)35)40(29)21-10-20-39(30(41)23-38-18-8-5-9-19-38)22-25-14-16-26(17-15-25)44-24-31(42)43-2/h6-7,11-12,14-17H,3-5,8-10,13,18-24H2,1-2H3,(H2,35,36).

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

Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate has a molecular weight of 600.76 g/mol, XLogP of 4.97, 14 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-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53237826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53237826 — identifiers, structure, computed properties (public domain)

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