5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol

C15H23N3O2 — CID 171279308

IUPAC5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol
SMILESC=CC[C@@H](c1c(CO)cnc(C)c1O)N1CCNCC1
InChIInChI=1S/C15H23N3O2/c1-3-4-13(18-7-5-16-6-8-18)14-12(10-19)9-17-11(2)15(14)20/h3,9,13,16,19-20H,1,4-8,10H2,2H3/t13-/m0/s1
InChIKeyLBGCPTLEJBZCPE-ZDUSSCGKSA-N
MW277.37 g/mol
LogP1.11
Rot. Bonds5

About 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol

5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol (PubChem CID 171279308) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol
PubChem CID171279308
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol
SMILESC=CC[C@@H](c1c(CO)cnc(C)c1O)N1CCNCC1
InChIInChI=1S/C15H23N3O2/c1-3-4-13(18-7-5-16-6-8-18)14-12(10-19)9-17-11(2)15(14)20/h3,9,13,16,19-20H,1,4-8,10H2,2H3/t13-/m0/s1
InChIKeyLBGCPTLEJBZCPE-ZDUSSCGKSA-N
XLogP1.11
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 171291928
5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylpentyl]pyridin-3-ol;dihydrochloride
CID 171309268
4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
CID 171291953
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
CID 171291937
4-[(R)-cyclohexyl(piperazin-1-yl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
CID 171291939
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285570
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine
CID 171282356
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171290259
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282357
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol (CID 171279308) is 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol is C=CC[C@@H](c1c(CO)cnc(C)c1O)N1CCNCC1.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol?
The InChIKey is LBGCPTLEJBZCPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-4-13(18-7-5-16-6-8-18)14-12(10-19)9-17-11(2)15(14)20/h3,9,13,16,19-20H,1,4-8,10H2,2H3/t13-/m0/s1.
What are the key properties of 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol?
5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol has a molecular weight of 277.37 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol is sourced from PubChem (CID 171279308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).