6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

C24H20BrN3O2 — CID 1261460

IUPAC6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12
InChIInChI=1S/C24H20BrN3O2/c1-30-23-5-3-2-4-17(23)10-13-27-24(29)20-15-22(16-8-11-26-12-9-16)28-21-7-6-18(25)14-19(20)21/h2-9,11-12,14-15H,10,13H2,1H3,(H,27,29)
InChIKeyYDUGUCMWXUKPFU-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.04
Rot. Bonds6

About 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 1261460) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
PubChem CID1261460
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC Name6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12
InChIInChI=1S/C24H20BrN3O2/c1-30-23-5-3-2-4-17(23)10-13-27-24(29)20-15-22(16-8-11-26-12-9-16)28-21-7-6-18(25)14-19(20)21/h2-9,11-12,14-15H,10,13H2,1H3,(H,27,29)
InChIKeyYDUGUCMWXUKPFU-UHFFFAOYSA-N
XLogP5.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (CID 1261460) is 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is COc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The InChIKey is YDUGUCMWXUKPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c1-30-23-5-3-2-4-17(23)10-13-27-24(29)20-15-22(16-8-11-26-12-9-16)28-21-7-6-18(25)14-19(20)21/h2-9,11-12,14-15H,10,13H2,1H3,(H,27,29).
What are the key properties of 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 462.35 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 1261460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).