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

C25H22BrN3O3 — CID 1257075

IUPAC6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc1OC
InChIInChI=1S/C25H22BrN3O3/c1-15(16-6-9-23(31-2)24(11-16)32-3)28-25(30)20-13-22(17-5-4-10-27-14-17)29-21-8-7-18(26)12-19(20)21/h4-15H,1-3H3,(H,28,30)/t15-/m1/s1
InChIKeyRXTWSNBLCDSISE-OAHLLOKOSA-N
MW492.37 g/mol
LogP5.57
Rot. Bonds6

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

6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 1257075) 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-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID1257075
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc1OC
InChIInChI=1S/C25H22BrN3O3/c1-15(16-6-9-23(31-2)24(11-16)32-3)28-25(30)20-13-22(17-5-4-10-27-14-17)29-21-8-7-18(26)12-19(20)21/h4-15H,1-3H3,(H,28,30)/t15-/m1/s1
InChIKeyRXTWSNBLCDSISE-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-4-ylquinoline-4-carboxamide
CID 2220497
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 2220812
6-bromo-2-(3-methoxyphenyl)-N-[1-(3-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 3276685
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55819706
N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 50798336
6-bromo-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 694704
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
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223
6-bromo-N-[1-(oxolan-2-yl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 2965680
2-(2,5-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 2965771
N-[1-(4-methoxyphenyl)ethyl]-7,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 2965475

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide (CID 1257075) is 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide is COc1ccc([C@@H](C)NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc1OC.
What is the InChIKey of 6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is RXTWSNBLCDSISE-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-15(16-6-9-23(31-2)24(11-16)32-3)28-25(30)20-13-22(17-5-4-10-27-14-17)29-21-8-7-18(26)12-19(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-3-ylquinoline-4-carboxamide?
6-bromo-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-3-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-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 1257075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).