(5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate

C21H14BrClN2O3 — CID 166365758

IUPAC(5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate
SMILESCn1c(=O)cc(C(=O)OCc2ccc(Cl)c3cccnc23)c2cc(Br)ccc21
InChIInChI=1S/C21H14BrClN2O3/c1-25-18-7-5-13(22)9-15(18)16(10-19(25)26)21(27)28-11-12-4-6-17(23)14-3-2-8-24-20(12)14/h2-10H,11H2,1H3
InChIKeyJUEIKIPRHZYUCN-UHFFFAOYSA-N
MW457.71 g/mol
LogP4.86
Rot. Bonds3

About (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate

(5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate (PubChem CID 166365758) has the molecular formula C21H14BrClN2O3 and a molecular weight of 457.71 g/mol. Its IUPAC name is (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate.

Molecular Properties

Compound Name(5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate
PubChem CID166365758
Molecular FormulaC21H14BrClN2O3
Molecular Weight457.71 g/mol
Exact Mass455.99
IUPAC Name(5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate
SMILESCn1c(=O)cc(C(=O)OCc2ccc(Cl)c3cccnc23)c2cc(Br)ccc21
InChIInChI=1S/C21H14BrClN2O3/c1-25-18-7-5-13(22)9-15(18)16(10-19(25)26)21(27)28-11-12-4-6-17(23)14-3-2-8-24-20(12)14/h2-10H,11H2,1H3
InChIKeyJUEIKIPRHZYUCN-UHFFFAOYSA-N
XLogP4.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.71
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate?
The IUPAC name of (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate (CID 166365758) is (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate.
What is the SMILES notation for (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate?
The canonical SMILES for (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate is Cn1c(=O)cc(C(=O)OCc2ccc(Cl)c3cccnc23)c2cc(Br)ccc21.
What is the InChIKey of (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate?
The InChIKey is JUEIKIPRHZYUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClN2O3/c1-25-18-7-5-13(22)9-15(18)16(10-19(25)26)21(27)28-11-12-4-6-17(23)14-3-2-8-24-20(12)14/h2-10H,11H2,1H3.
What are the key properties of (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate?
(5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate has a molecular weight of 457.71 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroquinolin-8-yl)methyl 6-bromo-1-methyl-2-oxoquinoline-4-carboxylate is sourced from PubChem (CID 166365758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).