3-bromo-6-methoxy-4-piperazin-1-ylquinoline

C14H16BrN3O — CID 121236333

IUPAC3-bromo-6-methoxy-4-piperazin-1-ylquinoline
SMILESCOc1ccc2ncc(Br)c(N3CCNCC3)c2c1
InChIInChI=1S/C14H16BrN3O/c1-19-10-2-3-13-11(8-10)14(12(15)9-17-13)18-6-4-16-5-7-18/h2-3,8-9,16H,4-7H2,1H3
InChIKeyCMIDGGZAOFUWTL-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.42
Rot. Bonds2

About 3-bromo-6-methoxy-4-piperazin-1-ylquinoline

3-bromo-6-methoxy-4-piperazin-1-ylquinoline (PubChem CID 121236333) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-bromo-6-methoxy-4-piperazin-1-ylquinoline.

Molecular Properties

Compound Name3-bromo-6-methoxy-4-piperazin-1-ylquinoline
PubChem CID121236333
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name3-bromo-6-methoxy-4-piperazin-1-ylquinoline
SMILESCOc1ccc2ncc(Br)c(N3CCNCC3)c2c1
InChIInChI=1S/C14H16BrN3O/c1-19-10-2-3-13-11(8-10)14(12(15)9-17-13)18-6-4-16-5-7-18/h2-3,8-9,16H,4-7H2,1H3
InChIKeyCMIDGGZAOFUWTL-UHFFFAOYSA-N
XLogP2.42
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-4-piperazin-1-ylquinoline?
The IUPAC name of 3-bromo-6-methoxy-4-piperazin-1-ylquinoline (CID 121236333) is 3-bromo-6-methoxy-4-piperazin-1-ylquinoline.
What is the SMILES notation for 3-bromo-6-methoxy-4-piperazin-1-ylquinoline?
The canonical SMILES for 3-bromo-6-methoxy-4-piperazin-1-ylquinoline is COc1ccc2ncc(Br)c(N3CCNCC3)c2c1.
What is the InChIKey of 3-bromo-6-methoxy-4-piperazin-1-ylquinoline?
The InChIKey is CMIDGGZAOFUWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-19-10-2-3-13-11(8-10)14(12(15)9-17-13)18-6-4-16-5-7-18/h2-3,8-9,16H,4-7H2,1H3.
What are the key properties of 3-bromo-6-methoxy-4-piperazin-1-ylquinoline?
3-bromo-6-methoxy-4-piperazin-1-ylquinoline has a molecular weight of 322.21 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxy-4-piperazin-1-ylquinoline is sourced from PubChem (CID 121236333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).