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

C37H50FN7O5 — CID 53238754

IUPACpropan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)N(CCN1CCCCC1)Cc1ccc(F)c(OCC(=O)OC(C)C)c1
InChIInChI=1S/C37H50FN7O5/c1-26(2)50-33(46)25-49-31-23-27(13-14-29(31)38)24-44(21-20-43-17-8-4-9-18-43)37(47)40-16-7-10-19-45-32(15-22-48-3)42-34-35(45)28-11-5-6-12-30(28)41-36(34)39/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,39,41)(H,40,47)
InChIKeyBIFNWNGPIWDKNF-UHFFFAOYSA-N
MW691.85 g/mol
LogP5.30
Rot. Bonds17

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

propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate (PubChem CID 53238754) has the molecular formula C37H50FN7O5 and a molecular weight of 691.85 g/mol. Its IUPAC name is propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate
PubChem CID53238754
Molecular FormulaC37H50FN7O5
Molecular Weight691.85 g/mol
Exact Mass691.39
IUPAC Namepropan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)N(CCN1CCCCC1)Cc1ccc(F)c(OCC(=O)OC(C)C)c1
InChIInChI=1S/C37H50FN7O5/c1-26(2)50-33(46)25-49-31-23-27(13-14-29(31)38)24-44(21-20-43-17-8-4-9-18-43)37(47)40-16-7-10-19-45-32(15-22-48-3)42-34-35(45)28-11-5-6-12-30(28)41-36(34)39/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,39,41)(H,40,47)
InChIKeyBIFNWNGPIWDKNF-UHFFFAOYSA-N
XLogP5.30
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate (CID 53238754) is propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)N(CCN1CCCCC1)Cc1ccc(F)c(OCC(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate?
The InChIKey is BIFNWNGPIWDKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN7O5/c1-26(2)50-33(46)25-49-31-23-27(13-14-29(31)38)24-44(21-20-43-17-8-4-9-18-43)37(47)40-16-7-10-19-45-32(15-22-48-3)42-34-35(45)28-11-5-6-12-30(28)41-36(34)39/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,39,41)(H,40,47).
What are the key properties of propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate?
propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate has a molecular weight of 691.85 g/mol, XLogP of 5.30, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 53238754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).