1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea

C24H27BrN6O2 — CID 22985800

IUPAC1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccccc1Br
InChIInChI=1S/C24H27BrN6O2/c1-33-15-12-20-30-21-22(16-8-2-4-10-18(16)28-23(21)26)31(20)14-7-6-13-27-24(32)29-19-11-5-3-9-17(19)25/h2-5,8-11H,6-7,12-15H2,1H3,(H2,26,28)(H2,27,29,32)
InChIKeyCPTWBOUWGLIAAD-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.72
Rot. Bonds9

About 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea (PubChem CID 22985800) has the molecular formula C24H27BrN6O2 and a molecular weight of 511.42 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea
PubChem CID22985800
Molecular FormulaC24H27BrN6O2
Molecular Weight511.42 g/mol
Exact Mass510.14
IUPAC Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccccc1Br
InChIInChI=1S/C24H27BrN6O2/c1-33-15-12-20-30-21-22(16-8-2-4-10-18(16)28-23(21)26)31(20)14-7-6-13-27-24(32)29-19-11-5-3-9-17(19)25/h2-5,8-11H,6-7,12-15H2,1H3,(H2,26,28)(H2,27,29,32)
InChIKeyCPTWBOUWGLIAAD-UHFFFAOYSA-N
XLogP4.72
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea?
The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea (CID 22985800) is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccccc1Br.
What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea?
The InChIKey is CPTWBOUWGLIAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN6O2/c1-33-15-12-20-30-21-22(16-8-2-4-10-18(16)28-23(21)26)31(20)14-7-6-13-27-24(32)29-19-11-5-3-9-17(19)25/h2-5,8-11H,6-7,12-15H2,1H3,(H2,26,28)(H2,27,29,32).
What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea?
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea has a molecular weight of 511.42 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-bromophenyl)urea is sourced from PubChem (CID 22985800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).