ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate

C31H39FN6O5 — CID 53237164

IUPACethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(C)C)c1F
InChIInChI=1S/C31H39FN6O5/c1-5-42-27(40)20-43-24-13-8-10-21(28(24)32)18-37(26(39)19-36(2)3)15-9-16-38-25(14-17-41-4)35-29-30(38)22-11-6-7-12-23(22)34-31(29)33/h6-8,10-13H,5,9,14-20H2,1-4H3,(H2,33,34)
InChIKeyOLCQEAAKSXAJGJ-UHFFFAOYSA-N
MW594.69 g/mol
LogP3.42
Rot. Bonds15

About ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate

ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate (PubChem CID 53237164) has the molecular formula C31H39FN6O5 and a molecular weight of 594.69 g/mol. Its IUPAC name is ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
PubChem CID53237164
Molecular FormulaC31H39FN6O5
Molecular Weight594.69 g/mol
Exact Mass594.30
IUPAC Nameethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(C)C)c1F
InChIInChI=1S/C31H39FN6O5/c1-5-42-27(40)20-43-24-13-8-10-21(28(24)32)18-37(26(39)19-36(2)3)15-9-16-38-25(14-17-41-4)35-29-30(38)22-11-6-7-12-23(22)34-31(29)33/h6-8,10-13H,5,9,14-20H2,1-4H3,(H2,33,34)
InChIKeyOLCQEAAKSXAJGJ-UHFFFAOYSA-N
XLogP3.42
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate (CID 53237164) is ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate is CCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(C)C)c1F.
What is the InChIKey of ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
The InChIKey is OLCQEAAKSXAJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O5/c1-5-42-27(40)20-43-24-13-8-10-21(28(24)32)18-37(26(39)19-36(2)3)15-9-16-38-25(14-17-41-4)35-29-30(38)22-11-6-7-12-23(22)34-31(29)33/h6-8,10-13H,5,9,14-20H2,1-4H3,(H2,33,34).
What are the key properties of ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate has a molecular weight of 594.69 g/mol, XLogP of 3.42, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 53237164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).