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

C35H46N6O5 — CID 53236712

IUPACcyclobutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCC2)c1
InChIInChI=1S/C35H46N6O5/c1-4-39(5-2)23-31(42)40(22-25-11-8-14-27(21-25)45-24-32(43)46-26-12-9-13-26)18-10-19-41-30(17-20-44-3)38-33-34(41)28-15-6-7-16-29(28)37-35(33)36/h6-8,11,14-16,21,26H,4-5,9-10,12-13,17-20,22-24H2,1-3H3,(H2,36,37)
InChIKeyKGIMAFKVYXYVGO-UHFFFAOYSA-N
MW630.79 g/mol
LogP4.59
Rot. Bonds17

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

cyclobutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (PubChem CID 53236712) has the molecular formula C35H46N6O5 and a molecular weight of 630.79 g/mol. Its IUPAC name is cyclobutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namecyclobutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
PubChem CID53236712
Molecular FormulaC35H46N6O5
Molecular Weight630.79 g/mol
Exact Mass630.35
IUPAC Namecyclobutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
SMILESCCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCC2)c1
InChIInChI=1S/C35H46N6O5/c1-4-39(5-2)23-31(42)40(22-25-11-8-14-27(21-25)45-24-32(43)46-26-12-9-13-26)18-10-19-41-30(17-20-44-3)38-33-34(41)28-15-6-7-16-29(28)37-35(33)36/h6-8,11,14-16,21,26H,4-5,9-10,12-13,17-20,22-24H2,1-3H3,(H2,36,37)
InChIKeyKGIMAFKVYXYVGO-UHFFFAOYSA-N
XLogP4.59
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.79
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[3-[[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 cyclobutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (CID 53236712) is cyclobutyl 2-[3-[[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 cyclobutyl 2-[3-[[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 cyclobutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCC2)c1.
What is the InChIKey of cyclobutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The InChIKey is KGIMAFKVYXYVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O5/c1-4-39(5-2)23-31(42)40(22-25-11-8-14-27(21-25)45-24-32(43)46-26-12-9-13-26)18-10-19-41-30(17-20-44-3)38-33-34(41)28-15-6-7-16-29(28)37-35(33)36/h6-8,11,14-16,21,26H,4-5,9-10,12-13,17-20,22-24H2,1-3H3,(H2,36,37).
What are the key properties of cyclobutyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
cyclobutyl 2-[3-[[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 630.79 g/mol, XLogP of 4.59, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[3-[[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 53236712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).