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

C33H44N6O5 — CID 53239205

IUPACethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1CN(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)C(=O)CN(CC)CC
InChIInChI=1S/C33H44N6O5/c1-5-37(6-2)22-29(40)38(21-24-13-8-11-16-27(24)44-23-30(41)43-7-3)18-12-19-39-28(17-20-42-4)36-31-32(39)25-14-9-10-15-26(25)35-33(31)34/h8-11,13-16H,5-7,12,17-23H2,1-4H3,(H2,34,35)
InChIKeyYINZYGCEBMFQLB-UHFFFAOYSA-N
MW604.75 g/mol
LogP4.06
Rot. Bonds17

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

ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (PubChem CID 53239205) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
PubChem CID53239205
Molecular FormulaC33H44N6O5
Molecular Weight604.75 g/mol
Exact Mass604.34
IUPAC Nameethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1CN(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)C(=O)CN(CC)CC
InChIInChI=1S/C33H44N6O5/c1-5-37(6-2)22-29(40)38(21-24-13-8-11-16-27(24)44-23-30(41)43-7-3)18-12-19-39-28(17-20-42-4)36-31-32(39)25-14-9-10-15-26(25)35-33(31)34/h8-11,13-16H,5-7,12,17-23H2,1-4H3,(H2,34,35)
InChIKeyYINZYGCEBMFQLB-UHFFFAOYSA-N
XLogP4.06
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (CID 53239205) is ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1CN(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)C(=O)CN(CC)CC.
What is the InChIKey of ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The InChIKey is YINZYGCEBMFQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O5/c1-5-37(6-2)22-29(40)38(21-24-13-8-11-16-27(24)44-23-30(41)43-7-3)18-12-19-39-28(17-20-42-4)36-31-32(39)25-14-9-10-15-26(25)35-33(31)34/h8-11,13-16H,5-7,12,17-23H2,1-4H3,(H2,34,35).
What are the key properties of ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate has a molecular weight of 604.75 g/mol, XLogP of 4.06, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53239205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).