(4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate

C22H19N3O4 — CID 11395143

IUPAC(4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate
SMILESCC(=O)Oc1c2ncc(C)cc2c(OC(C)=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C22H19N3O4/c1-13-9-17-18(23-10-13)22(29-15(3)27)19-20(21(17)28-14(2)26)25(12-24-19)11-16-7-5-4-6-8-16/h4-10,12H,11H2,1-3H3
InChIKeyZRLSHYUQEIEGEB-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.79
Rot. Bonds4

About (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate

(4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate (PubChem CID 11395143) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate
PubChem CID11395143
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate
SMILESCC(=O)Oc1c2ncc(C)cc2c(OC(C)=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C22H19N3O4/c1-13-9-17-18(23-10-13)22(29-15(3)27)19-20(21(17)28-14(2)26)25(12-24-19)11-16-7-5-4-6-8-16/h4-10,12H,11H2,1-3H3
InChIKeyZRLSHYUQEIEGEB-UHFFFAOYSA-N
XLogP3.79
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate?
The IUPAC name of (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate (CID 11395143) is (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate.
What is the SMILES notation for (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate?
The canonical SMILES for (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate is CC(=O)Oc1c2ncc(C)cc2c(OC(C)=O)c2c1ncn2Cc1ccccc1.
What is the InChIKey of (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate?
The InChIKey is ZRLSHYUQEIEGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-13-9-17-18(23-10-13)22(29-15(3)27)19-20(21(17)28-14(2)26)25(12-24-19)11-16-7-5-4-6-8-16/h4-10,12H,11H2,1-3H3.
What are the key properties of (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate?
(4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate has a molecular weight of 389.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-1-benzyl-7-methylimidazo[4,5-g]quinolin-9-yl) acetate is sourced from PubChem (CID 11395143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).