1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide

C46H58N8O13 — CID 159245643

IUPAC1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
SMILESCC1OC(=O)C(C)OC1=O.CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O.CCOCc1nc2c(NC(C)=O)nc3ccccc3c2n1CC(C)(C)O.O=C1COC(=O)CO1
InChIInChI=1S/C19H24N4O3.C17H22N4O2.C6H8O4.C4H4O4/c1-5-26-10-15-22-16-17(23(15)11-19(3,4)25)13-8-6-7-9-14(13)21-18(16)20-12(2)24;1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18;1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3/h6-9,25H,5,10-11H2,1-4H3,(H,20,21,24);5-8,22H,4,9-10H2,1-3H3,(H2,18,19);3-4H,1-2H3;1-2H2
InChIKeyKUQMWIUVVRZHKG-UHFFFAOYSA-N
MW931.01 g/mol
LogP4.27
Rot. Bonds11

About 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide

1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide (PubChem CID 159245643) has the molecular formula C46H58N8O13 and a molecular weight of 931.01 g/mol. Its IUPAC name is 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide.

Molecular Properties

Compound Name1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
PubChem CID159245643
Molecular FormulaC46H58N8O13
Molecular Weight931.01 g/mol
Exact Mass930.41
IUPAC Name1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
SMILESCC1OC(=O)C(C)OC1=O.CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O.CCOCc1nc2c(NC(C)=O)nc3ccccc3c2n1CC(C)(C)O.O=C1COC(=O)CO1
InChIInChI=1S/C19H24N4O3.C17H22N4O2.C6H8O4.C4H4O4/c1-5-26-10-15-22-16-17(23(15)11-19(3,4)25)13-8-6-7-9-14(13)21-18(16)20-12(2)24;1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18;1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3/h6-9,25H,5,10-11H2,1-4H3,(H,20,21,24);5-8,22H,4,9-10H2,1-3H3,(H2,18,19);3-4H,1-2H3;1-2H2
InChIKeyKUQMWIUVVRZHKG-UHFFFAOYSA-N
XLogP4.27
TPSA280.66 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.01
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?
The IUPAC name of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide (CID 159245643) is 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide.
What is the SMILES notation for 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?
The canonical SMILES for 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide is CC1OC(=O)C(C)OC1=O.CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O.CCOCc1nc2c(NC(C)=O)nc3ccccc3c2n1CC(C)(C)O.O=C1COC(=O)CO1.
What is the InChIKey of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?
The InChIKey is KUQMWIUVVRZHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.C17H22N4O2.C6H8O4.C4H4O4/c1-5-26-10-15-22-16-17(23(15)11-19(3,4)25)13-8-6-7-9-14(13)21-18(16)20-12(2)24;1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18;1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3/h6-9,25H,5,10-11H2,1-4H3,(H,20,21,24);5-8,22H,4,9-10H2,1-3H3,(H2,18,19);3-4H,1-2H3;1-2H2.
What are the key properties of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide has a molecular weight of 931.01 g/mol, XLogP of 4.27, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide is sourced from PubChem (CID 159245643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).