2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid

C37H36N4O4 — CID 118451601

IUPAC2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid
SMILESCCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(C(=O)O)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C37H36N4O4/c1-4-45-23-31-39-32-33(41(31)24-36(2,3)44)29-21-20-25(35(42)43)22-30(29)38-34(32)40-37(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-22,44H,4,23-24H2,1-3H3,(H,38,40)(H,42,43)
InChIKeyMAMWAGKWMGRKFG-UHFFFAOYSA-N
MW600.72 g/mol
LogP6.99
Rot. Bonds11

About 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid

2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid (PubChem CID 118451601) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid
PubChem CID118451601
Molecular FormulaC37H36N4O4
Molecular Weight600.72 g/mol
Exact Mass600.27
IUPAC Name2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid
SMILESCCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(C(=O)O)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C37H36N4O4/c1-4-45-23-31-39-32-33(41(31)24-36(2,3)44)29-21-20-25(35(42)43)22-30(29)38-34(32)40-37(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-22,44H,4,23-24H2,1-3H3,(H,38,40)(H,42,43)
InChIKeyMAMWAGKWMGRKFG-UHFFFAOYSA-N
XLogP6.99
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid with MolForge

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Related Compounds

Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130276131
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
TLR7/8 agonist 6
CID 130289687
Methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130289827
2-[4-[[4-Methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73353933
2-[4-[[4-Methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73355474
4-Amino-2-butyl-1-(2-hydroxy-2-methylpropyl)-7-methoxycarbonyl-1H-imidazo[4,5-c]quinoline
CID 71284052
methyl 4-amino-2-butyl-1-[(2R)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292267
methyl 4-amino-2-butyl-1-[(2S)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292269
Methyl 4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292276
methyl 4-amino-2-butyl-1-(2-hydroxypropyl)-1H-imidazo[4,5-c]quinoline-7-carboxylate
CID 71292278
Methyl 4-amino-2-butyl-1-(2-methoxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292304

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid?
The IUPAC name of 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid (CID 118451601) is 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid.
What is the SMILES notation for 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid?
The canonical SMILES for 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid is CCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(C(=O)O)ccc3c2n1CC(C)(C)O.
What is the InChIKey of 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid?
The InChIKey is MAMWAGKWMGRKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-4-45-23-31-39-32-33(41(31)24-36(2,3)44)29-21-20-25(35(42)43)22-30(29)38-34(32)40-37(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-22,44H,4,23-24H2,1-3H3,(H,38,40)(H,42,43).
What are the key properties of 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid?
2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid has a molecular weight of 600.72 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylic acid is sourced from PubChem (CID 118451601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).