6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde

C20H18BrN3O — CID 20983196

IUPAC6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde
SMILESO=Cc1cc2cc(Br)ccc2nc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H18BrN3O/c21-17-6-7-19-15(13-17)12-16(14-25)20(22-19)24-10-8-23(9-11-24)18-4-2-1-3-5-18/h1-7,12-14H,8-11H2
InChIKeyWCBUJZMOEKAJHJ-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.14
Rot. Bonds3

About 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde

6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde (PubChem CID 20983196) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde
PubChem CID20983196
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde
SMILESO=Cc1cc2cc(Br)ccc2nc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H18BrN3O/c21-17-6-7-19-15(13-17)12-16(14-25)20(22-19)24-10-8-23(9-11-24)18-4-2-1-3-5-18/h1-7,12-14H,8-11H2
InChIKeyWCBUJZMOEKAJHJ-UHFFFAOYSA-N
XLogP4.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-ethyl-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde
CID 20983069
2-(4-cyclopropylpiperazin-1-yl)quinoline-3-carbaldehyde
CID 61441804
4-bromo-N-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 25037574
N-(4-chlorophenyl)-1-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]methanimine
CID 139234635
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
5-bromo-2-(2,5-dihydropyrrol-1-yl)benzaldehyde
CID 23091127
N-(4-bromophenyl)-1-(2-piperidin-1-ylquinolin-3-yl)methanimine
CID 2404385
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde
CID 106529031
2-(3-methoxypiperidin-1-yl)quinoline-3-carbaldehyde
CID 102959210
[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3712808
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde?
The IUPAC name of 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde (CID 20983196) is 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde.
What is the SMILES notation for 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde?
The canonical SMILES for 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde is O=Cc1cc2cc(Br)ccc2nc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde?
The InChIKey is WCBUJZMOEKAJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O/c21-17-6-7-19-15(13-17)12-16(14-25)20(22-19)24-10-8-23(9-11-24)18-4-2-1-3-5-18/h1-7,12-14H,8-11H2.
What are the key properties of 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde?
6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde has a molecular weight of 396.29 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-phenylpiperazin-1-yl)quinoline-3-carbaldehyde is sourced from PubChem (CID 20983196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).