6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide

C20H19BrN2O4 — CID 4127906

IUPAC6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C20H19BrN2O4/c1-26-17-6-3-12(9-18(17)27-2)7-8-22-20(25)15-11-19(24)23-16-5-4-13(21)10-14(15)16/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPFGQZGVOOWJRCR-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.28
Rot. Bonds6

About 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide

6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 4127906) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID4127906
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C20H19BrN2O4/c1-26-17-6-3-12(9-18(17)27-2)7-8-22-20(25)15-11-19(24)23-16-5-4-13(21)10-14(15)16/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPFGQZGVOOWJRCR-UHFFFAOYSA-N
XLogP3.28
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide (CID 4127906) is 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide is COc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1OC.
What is the InChIKey of 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is PFGQZGVOOWJRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-26-17-6-3-12(9-18(17)27-2)7-8-22-20(25)15-11-19(24)23-16-5-4-13(21)10-14(15)16/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide?
6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 4127906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).