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

C₃₄H₄₅N₇O₄ — CID 53237827

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

Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate (PubChem CID 53237827) has the molecular formula C₃₄H₄₅N₇O₄ and a molecular weight of 615.78 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate
• PubChem CID: 53237827
• Molecular Formula: C₃₄H₄₅N₇O₄
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN1CCN(C)CC1
• InChI: InChI=1S/C34H45N7O4/c1-4-5-11-29-37-32-33(27-9-6-7-10-28(27)36-34(32)35)41(29)17-8-16-40(30(42)23-39-20-18-38(2)19-21-39)22-25-12-14-26(15-13-25)45-24-31(43)44-3/h6-7,9-10,12-15H,4-5,8,11,16-24H2,1-3H3,(H2,35,36)
• InChIKey: KCJYXWFJWYEKIJ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate?

The IUPAC name of Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate (CID 53237827) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]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-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate?

The canonical SMILES for Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN1CCN(C)CC1.

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

The InChIKey is KCJYXWFJWYEKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-4-5-11-29-37-32-33(27-9-6-7-10-28(27)36-34(32)35)41(29)17-8-16-40(30(42)23-39-20-18-38(2)19-21-39)22-25-12-14-26(15-13-25)45-24-31(43)44-3/h6-7,9-10,12-15H,4-5,8,11,16-24H2,1-3H3,(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-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate?

Methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate has a molecular weight of 615.78 g/mol, XLogP of 3.73, 14 rotatable bonds, 1 hydrogen bond donors, and 10 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-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53237827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53237827 — identifiers, structure, computed properties (public domain)

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