(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol

C15H22BrN3O — CID 97321060

IUPAC(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C15H22BrN3O/c1-2-3-4-14(20)12-18-7-9-19(10-8-18)15-6-5-13(16)11-17-15/h2,5-6,11,14,20H,1,3-4,7-10,12H2/t14-/m0/s1
InChIKeyPUFJPJYMPLITFZ-AWEZNQCLSA-N
MW340.27 g/mol
LogP2.29
Rot. Bonds6

About (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol

(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol (PubChem CID 97321060) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol
PubChem CID97321060
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C15H22BrN3O/c1-2-3-4-14(20)12-18-7-9-19(10-8-18)15-6-5-13(16)11-17-15/h2,5-6,11,14,20H,1,3-4,7-10,12H2/t14-/m0/s1
InChIKeyPUFJPJYMPLITFZ-AWEZNQCLSA-N
XLogP2.29
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-ol
CID 124616946
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 37406824
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanamine
CID 60869692
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 55832371
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hex-5-en-2-ol
CID 3725440
1-(5-bromo-2-pyridinyl)azocane
CID 55137358
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]pentan-1-amine
CID 63339651
5-bromo-2-piperidin-1-ylpyridine;hydrochloride
CID 53217409
(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1315226
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate
CID 91886723
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(4-chlorophenyl)acetamide
CID 37406520

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol (CID 97321060) is (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol is C=CCC[C@H](O)CN1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol?
The InChIKey is PUFJPJYMPLITFZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-2-3-4-14(20)12-18-7-9-19(10-8-18)15-6-5-13(16)11-17-15/h2,5-6,11,14,20H,1,3-4,7-10,12H2/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol?
(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol has a molecular weight of 340.27 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol is sourced from PubChem (CID 97321060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).