8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline

C21H23BrN4O — CID 118407496

IUPAC8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline
SMILESCOc1c(N2CCN(c3cc(C)nc(C)c3)CC2)cnc2c(Br)cccc12
InChIInChI=1S/C21H23BrN4O/c1-14-11-16(12-15(2)24-14)25-7-9-26(10-8-25)19-13-23-20-17(21(19)27-3)5-4-6-18(20)22/h4-6,11-13H,7-10H2,1-3H3
InChIKeyYDWPRAMDEDKSSE-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.34
Rot. Bonds3

About 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline

8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline (PubChem CID 118407496) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline.

Molecular Properties

Compound Name8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline
PubChem CID118407496
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline
SMILESCOc1c(N2CCN(c3cc(C)nc(C)c3)CC2)cnc2c(Br)cccc12
InChIInChI=1S/C21H23BrN4O/c1-14-11-16(12-15(2)24-14)25-7-9-26(10-8-25)19-13-23-20-17(21(19)27-3)5-4-6-18(20)22/h4-6,11-13H,7-10H2,1-3H3
InChIKeyYDWPRAMDEDKSSE-UHFFFAOYSA-N
XLogP4.34
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline?
The IUPAC name of 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline (CID 118407496) is 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline.
What is the SMILES notation for 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline?
The canonical SMILES for 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline is COc1c(N2CCN(c3cc(C)nc(C)c3)CC2)cnc2c(Br)cccc12.
What is the InChIKey of 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline?
The InChIKey is YDWPRAMDEDKSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-14-11-16(12-15(2)24-14)25-7-9-26(10-8-25)19-13-23-20-17(21(19)27-3)5-4-6-18(20)22/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline?
8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline has a molecular weight of 427.35 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline is sourced from PubChem (CID 118407496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).