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

C38H38N4O4 — CID 118451600

IUPACmethyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C38H38N4O4/c1-5-46-24-32-40-33-34(42(32)25-37(2,3)44)30-22-21-26(36(43)45-4)23-31(30)39-35(33)41-38(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-23,44H,5,24-25H2,1-4H3,(H,39,41)
InChIKeyQXVVQJUQGUQBGJ-UHFFFAOYSA-N
MW614.75 g/mol
LogP7.08
Rot. Bonds11

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

methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 118451600) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID118451600
Molecular FormulaC38H38N4O4
Molecular Weight614.75 g/mol
Exact Mass614.29
IUPAC Namemethyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C38H38N4O4/c1-5-46-24-32-40-33-34(42(32)25-37(2,3)44)30-22-21-26(36(43)45-4)23-31(30)39-35(33)41-38(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-23,44H,5,24-25H2,1-4H3,(H,39,41)
InChIKeyQXVVQJUQGUQBGJ-UHFFFAOYSA-N
XLogP7.08
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate (CID 118451600) is methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate is CCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O.
What is the InChIKey of methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is QXVVQJUQGUQBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-5-46-24-32-40-33-34(42(32)25-37(2,3)44)30-22-21-26(36(43)45-4)23-31(30)39-35(33)41-38(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-23,44H,5,24-25H2,1-4H3,(H,39,41).
What are the key properties of methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate?
methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 614.75 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-4-(tritylamino)imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 118451600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).