ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate

C23H20BrN3O4 — CID 90422471

IUPACethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)COC1
InChIInChI=1S/C23H20BrN3O4/c1-2-31-20(28)10-23(12-30-13-23)14-3-6-16(7-4-14)27-21-17-9-15(24)5-8-18(17)25-11-19(21)26-22(27)29/h3-9,11H,2,10,12-13H2,1H3,(H,26,29)
InChIKeyNMVMNROYDJNQTM-UHFFFAOYSA-N
MW482.33 g/mol
LogP3.85
Rot. Bonds5

About ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate

ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate (PubChem CID 90422471) has the molecular formula C23H20BrN3O4 and a molecular weight of 482.33 g/mol. Its IUPAC name is ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate
PubChem CID90422471
Molecular FormulaC23H20BrN3O4
Molecular Weight482.33 g/mol
Exact Mass481.06
IUPAC Nameethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)COC1
InChIInChI=1S/C23H20BrN3O4/c1-2-31-20(28)10-23(12-30-13-23)14-3-6-16(7-4-14)27-21-17-9-15(24)5-8-18(17)25-11-19(21)26-22(27)29/h3-9,11H,2,10,12-13H2,1H3,(H,26,29)
InChIKeyNMVMNROYDJNQTM-UHFFFAOYSA-N
XLogP3.85
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate (CID 90422471) is ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate is CCOC(=O)CC1(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)COC1.
What is the InChIKey of ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate?
The InChIKey is NMVMNROYDJNQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O4/c1-2-31-20(28)10-23(12-30-13-23)14-3-6-16(7-4-14)27-21-17-9-15(24)5-8-18(17)25-11-19(21)26-22(27)29/h3-9,11H,2,10,12-13H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate?
ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate has a molecular weight of 482.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]oxetan-3-yl]acetate is sourced from PubChem (CID 90422471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).