1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea

C42H53N11O4 — CID 145026387

IUPAC1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea
SMILESCOCCc1nc2c(NCCOCC3N(C)c4c(N)nc5ccccc5c4N3CC(C)(C)N)nc3ccccc3c2n1CCOCCNC(=O)Nc1ccccc1
InChIInChI=1S/C42H53N11O4/c1-42(2,44)27-53-34(51(3)38-37(53)30-15-9-10-16-31(30)48-39(38)43)26-57-24-19-45-40-35-36(29-14-8-11-17-32(29)49-40)52(33(50-35)18-22-55-4)21-25-56-23-20-46-41(54)47-28-12-6-5-7-13-28/h5-17,34H,18-27,44H2,1-4H3,(H2,43,48)(H,45,49)(H2,46,47,54)
InChIKeyLXXOWAYMUCIRJE-UHFFFAOYSA-N
MW775.96 g/mol
LogP5.19
Rot. Bonds18

About 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea

1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea (PubChem CID 145026387) has the molecular formula C42H53N11O4 and a molecular weight of 775.96 g/mol. Its IUPAC name is 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea
PubChem CID145026387
Molecular FormulaC42H53N11O4
Molecular Weight775.96 g/mol
Exact Mass775.43
IUPAC Name1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea
SMILESCOCCc1nc2c(NCCOCC3N(C)c4c(N)nc5ccccc5c4N3CC(C)(C)N)nc3ccccc3c2n1CCOCCNC(=O)Nc1ccccc1
InChIInChI=1S/C42H53N11O4/c1-42(2,44)27-53-34(51(3)38-37(53)30-15-9-10-16-31(30)48-39(38)43)26-57-24-19-45-40-35-36(29-14-8-11-17-32(29)49-40)52(33(50-35)18-22-55-4)21-25-56-23-20-46-41(54)47-28-12-6-5-7-13-28/h5-17,34H,18-27,44H2,1-4H3,(H2,43,48)(H,45,49)(H2,46,47,54)
InChIKeyLXXOWAYMUCIRJE-UHFFFAOYSA-N
XLogP5.19
TPSA182.97 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.96
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea 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 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea (CID 145026387) is 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea is COCCc1nc2c(NCCOCC3N(C)c4c(N)nc5ccccc5c4N3CC(C)(C)N)nc3ccccc3c2n1CCOCCNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
The InChIKey is LXXOWAYMUCIRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N11O4/c1-42(2,44)27-53-34(51(3)38-37(53)30-15-9-10-16-31(30)48-39(38)43)26-57-24-19-45-40-35-36(29-14-8-11-17-32(29)49-40)52(33(50-35)18-22-55-4)21-25-56-23-20-46-41(54)47-28-12-6-5-7-13-28/h5-17,34H,18-27,44H2,1-4H3,(H2,43,48)(H,45,49)(H2,46,47,54).
What are the key properties of 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea has a molecular weight of 775.96 g/mol, XLogP of 5.19, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)-3-methyl-2H-imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea is sourced from PubChem (CID 145026387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).