methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate

C35H46FN7O5 — CID 53238753

IUPACmethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(=O)OC)c1)C(=O)NCCN1CCCCC1
InChIInChI=1S/C35H46FN7O5/c1-46-21-14-30-40-32-33(26-10-4-5-11-28(26)39-34(32)37)43(30)19-9-8-18-42(35(45)38-15-20-41-16-6-3-7-17-41)23-25-12-13-27(36)29(22-25)48-24-31(44)47-2/h4-5,10-13,22H,3,6-9,14-21,23-24H2,1-2H3,(H2,37,39)(H,38,45)
InChIKeyGSNIVANXMXIWMS-UHFFFAOYSA-N
MW663.80 g/mol
LogP4.52
Rot. Bonds16

About methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate

methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate (PubChem CID 53238753) has the molecular formula C35H46FN7O5 and a molecular weight of 663.80 g/mol. Its IUPAC name is methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate
PubChem CID53238753
Molecular FormulaC35H46FN7O5
Molecular Weight663.80 g/mol
Exact Mass663.35
IUPAC Namemethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(=O)OC)c1)C(=O)NCCN1CCCCC1
InChIInChI=1S/C35H46FN7O5/c1-46-21-14-30-40-32-33(26-10-4-5-11-28(26)39-34(32)37)43(30)19-9-8-18-42(35(45)38-15-20-41-16-6-3-7-17-41)23-25-12-13-27(36)29(22-25)48-24-31(44)47-2/h4-5,10-13,22H,3,6-9,14-21,23-24H2,1-2H3,(H2,37,39)(H,38,45)
InChIKeyGSNIVANXMXIWMS-UHFFFAOYSA-N
XLogP4.52
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.80
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?
The IUPAC name of methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate (CID 53238753) is methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate.
What is the SMILES notation for methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?
The canonical SMILES for methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(=O)OC)c1)C(=O)NCCN1CCCCC1.
What is the InChIKey of methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?
The InChIKey is GSNIVANXMXIWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN7O5/c1-46-21-14-30-40-32-33(26-10-4-5-11-28(26)39-34(32)37)43(30)19-9-8-18-42(35(45)38-15-20-41-16-6-3-7-17-41)23-25-12-13-27(36)29(22-25)48-24-31(44)47-2/h4-5,10-13,22H,3,6-9,14-21,23-24H2,1-2H3,(H2,37,39)(H,38,45).
What are the key properties of methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?
methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate has a molecular weight of 663.80 g/mol, XLogP of 4.52, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 53238753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).