N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

C25H22BrN3O3 — CID 46655946

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1OC
InChIInChI=1S/C25H22BrN3O3/c1-31-23-13-17(20(26)15-24(23)32-2)9-12-28-25(30)19-14-22(16-7-10-27-11-8-16)29-21-6-4-3-5-18(19)21/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,28,30)
InChIKeyFODPCDRYURQKFV-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.05
Rot. Bonds7

About N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 46655946) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
PubChem CID46655946
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1OC
InChIInChI=1S/C25H22BrN3O3/c1-31-23-13-17(20(26)15-24(23)32-2)9-12-28-25(30)19-14-22(16-7-10-27-11-8-16)29-21-6-4-3-5-18(19)21/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,28,30)
InChIKeyFODPCDRYURQKFV-UHFFFAOYSA-N
XLogP5.05
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 17374071
N-[2-(2-methoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 1257051
N-(2-phenylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4082729
N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 27756972
N-(3-hydroxybutyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 111428934
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 78796877
2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
CID 2666564
N-benzyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 757748
N-(3,3-diphenylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 3457681
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-naphthalen-1-ylquinoline-4-carboxamide
CID 2353295
2-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 1221492

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (CID 46655946) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is COc1cc(Br)c(CCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1OC.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The InChIKey is FODPCDRYURQKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-31-23-13-17(20(26)15-24(23)32-2)9-12-28-25(30)19-14-22(16-7-10-27-11-8-16)29-21-6-4-3-5-18(19)21/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 492.37 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 46655946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).