methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate

C23H24N6O3 — CID 22985812

IUPACmethyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCCCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C23H24N6O3/c1-32-22(30)16-9-3-5-11-18(16)28-23(31)25-12-6-7-13-29-14-26-19-20(29)15-8-2-4-10-17(15)27-21(19)24/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,24,27)(H2,25,28,31)
InChIKeyOFDMOBYVWRRTPC-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.56
Rot. Bonds7

About methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate

methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate (PubChem CID 22985812) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate
PubChem CID22985812
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Namemethyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCCCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C23H24N6O3/c1-32-22(30)16-9-3-5-11-18(16)28-23(31)25-12-6-7-13-29-14-26-19-20(29)15-8-2-4-10-17(15)27-21(19)24/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,24,27)(H2,25,28,31)
InChIKeyOFDMOBYVWRRTPC-UHFFFAOYSA-N
XLogP3.56
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate 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 methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate (CID 22985812) is methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCCCn1cnc2c(N)nc3ccccc3c21.
What is the InChIKey of methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate?
The InChIKey is OFDMOBYVWRRTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-32-22(30)16-9-3-5-11-18(16)28-23(31)25-12-6-7-13-29-14-26-19-20(29)15-8-2-4-10-17(15)27-21(19)24/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,24,27)(H2,25,28,31).
What are the key properties of methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate?
methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]benzoate is sourced from PubChem (CID 22985812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).