6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

C25H22BrN3O3 — CID 2220497

IUPAC6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1OC
InChIInChI=1S/C25H22BrN3O3/c1-15(17-4-7-23(31-2)24(12-17)32-3)28-25(30)20-14-22(16-8-10-27-11-9-16)29-21-6-5-18(26)13-19(20)21/h4-15H,1-3H3,(H,28,30)/t15-/m1/s1
InChIKeySJVYJMDDPPQRJK-OAHLLOKOSA-N
MW492.37 g/mol
LogP5.57
Rot. Bonds6

About 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 2220497) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
PubChem CID2220497
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1OC
InChIInChI=1S/C25H22BrN3O3/c1-15(17-4-7-23(31-2)24(12-17)32-3)28-25(30)20-14-22(16-8-10-27-11-9-16)29-21-6-5-18(26)13-19(20)21/h4-15H,1-3H3,(H,28,30)/t15-/m1/s1
InChIKeySJVYJMDDPPQRJK-OAHLLOKOSA-N
XLogP5.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 1257075
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 2220812
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-6-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 2220449
6-bromo-2-(3-methoxyphenyl)-N-[1-(3-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 3276685
methyl 6-bromo-2-pyridin-4-ylquinoline-4-carboxylate
CID 17255626
N-[1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 46098159
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 92821447
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55819706
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 1261789
6-bromo-N-(1,4-dihydroxybutan-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 155967034
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (CID 2220497) is 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1OC.
What is the InChIKey of 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The InChIKey is SJVYJMDDPPQRJK-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-15(17-4-7-23(31-2)24(12-17)32-3)28-25(30)20-14-22(16-8-10-27-11-9-16)29-21-6-5-18(26)13-19(20)21/h4-15H,1-3H3,(H,28,30)/t15-/m1/s1.
What are the key properties of 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 492.37 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 2220497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).