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

C34H46N6O5 — CID 53236251

IUPACethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1cc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)ccc1C
InChIInChI=1S/C34H46N6O5/c1-6-38(7-2)22-30(41)39(21-25-15-14-24(4)28(20-25)45-23-31(42)44-8-3)17-11-18-40-29(16-19-43-5)37-32-33(40)26-12-9-10-13-27(26)36-34(32)35/h9-10,12-15,20H,6-8,11,16-19,21-23H2,1-5H3,(H2,35,36)
InChIKeyLHLCBCWYHWYLER-UHFFFAOYSA-N
MW618.78 g/mol
LogP4.37
Rot. Bonds17

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

ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate (PubChem CID 53236251) has the molecular formula C34H46N6O5 and a molecular weight of 618.78 g/mol. Its IUPAC name is ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate
PubChem CID53236251
Molecular FormulaC34H46N6O5
Molecular Weight618.78 g/mol
Exact Mass618.35
IUPAC Nameethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1cc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)ccc1C
InChIInChI=1S/C34H46N6O5/c1-6-38(7-2)22-30(41)39(21-25-15-14-24(4)28(20-25)45-23-31(42)44-8-3)17-11-18-40-29(16-19-43-5)37-32-33(40)26-12-9-10-13-27(26)36-34(32)35/h9-10,12-15,20H,6-8,11,16-19,21-23H2,1-5H3,(H2,35,36)
InChIKeyLHLCBCWYHWYLER-UHFFFAOYSA-N
XLogP4.37
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate (CID 53236251) is ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate is CCOC(=O)COc1cc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)ccc1C.
What is the InChIKey of ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate?
The InChIKey is LHLCBCWYHWYLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O5/c1-6-38(7-2)22-30(41)39(21-25-15-14-24(4)28(20-25)45-23-31(42)44-8-3)17-11-18-40-29(16-19-43-5)37-32-33(40)26-12-9-10-13-27(26)36-34(32)35/h9-10,12-15,20H,6-8,11,16-19,21-23H2,1-5H3,(H2,35,36).
What are the key properties of ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate?
ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate has a molecular weight of 618.78 g/mol, XLogP of 4.37, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 53236251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).