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

C33H43FN6O5 — CID 53236941

IUPACethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1F
InChIInChI=1S/C33H43FN6O5/c1-5-38(6-2)21-28(41)39(20-23-12-10-15-26(30(23)34)45-22-29(42)44-7-3)17-11-18-40-27(16-19-43-4)37-31-32(40)24-13-8-9-14-25(24)36-33(31)35/h8-10,12-15H,5-7,11,16-22H2,1-4H3,(H2,35,36)
InChIKeySQSLQAJUCLZPNH-UHFFFAOYSA-N
MW622.74 g/mol
LogP4.20
Rot. Bonds17

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

ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate (PubChem CID 53236941) has the molecular formula C33H43FN6O5 and a molecular weight of 622.74 g/mol. Its IUPAC name is ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)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-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
PubChem CID53236941
Molecular FormulaC33H43FN6O5
Molecular Weight622.74 g/mol
Exact Mass622.33
IUPAC Nameethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1F
InChIInChI=1S/C33H43FN6O5/c1-5-38(6-2)21-28(41)39(20-23-12-10-15-26(30(23)34)45-22-29(42)44-7-3)17-11-18-40-27(16-19-43-4)37-31-32(40)24-13-8-9-14-25(24)36-33(31)35/h8-10,12-15H,5-7,11,16-22H2,1-4H3,(H2,35,36)
InChIKeySQSLQAJUCLZPNH-UHFFFAOYSA-N
XLogP4.20
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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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-(diethylamino)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-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate (CID 53236941) is ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)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-(diethylamino)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-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate is CCOC(=O)COc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1F.
What is the InChIKey of ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
The InChIKey is SQSLQAJUCLZPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN6O5/c1-5-38(6-2)21-28(41)39(20-23-12-10-15-26(30(23)34)45-22-29(42)44-7-3)17-11-18-40-27(16-19-43-4)37-31-32(40)24-13-8-9-14-25(24)36-33(31)35/h8-10,12-15H,5-7,11,16-22H2,1-4H3,(H2,35,36).
What are the key properties of ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate?
ethyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate has a molecular weight of 622.74 g/mol, XLogP of 4.20, 17 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-(diethylamino)acetyl]amino]methyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 53236941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).