4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride

C16H26Cl2N2O3 — CID 171274179

IUPAC4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@H](C2CCCC2)N2CCNCC2)c(O)c1O
InChIInChI=1S/C16H24N2O3.2ClH/c19-13-6-5-12(15(20)16(13)21)14(11-3-1-2-4-11)18-9-7-17-8-10-18;;/h5-6,11,14,17,19-21H,1-4,7-10H2;2*1H/t14-;;/m0../s1
InChIKeyIVLZUXMNGUWTHV-UTLKBRERSA-N
MW365.30 g/mol
LogP2.78
Rot. Bonds3

About 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride

4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride (PubChem CID 171274179) has the molecular formula C16H26Cl2N2O3 and a molecular weight of 365.30 g/mol. Its IUPAC name is 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride.

Molecular Properties

Compound Name4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
PubChem CID171274179
Molecular FormulaC16H26Cl2N2O3
Molecular Weight365.30 g/mol
Exact Mass364.13
IUPAC Name4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@H](C2CCCC2)N2CCNCC2)c(O)c1O
InChIInChI=1S/C16H24N2O3.2ClH/c19-13-6-5-12(15(20)16(13)21)14(11-3-1-2-4-11)18-9-7-17-8-10-18;;/h5-6,11,14,17,19-21H,1-4,7-10H2;2*1H/t14-;;/m0../s1
InChIKeyIVLZUXMNGUWTHV-UTLKBRERSA-N
XLogP2.78
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806
3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171287317
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171298455
2,3-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171300934
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
4-[(R)-cyclobutyl(piperazin-1-yl)methyl]naphthalen-1-ol;dihydrochloride
CID 171292394
3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297376
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
2-amino-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171298493

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride?
The IUPAC name of 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride (CID 171274179) is 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride.
What is the SMILES notation for 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride?
The canonical SMILES for 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride is Cl.Cl.Oc1ccc([C@H](C2CCCC2)N2CCNCC2)c(O)c1O.
What is the InChIKey of 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride?
The InChIKey is IVLZUXMNGUWTHV-UTLKBRERSA-N. The full InChI is InChI=1S/C16H24N2O3.2ClH/c19-13-6-5-12(15(20)16(13)21)14(11-3-1-2-4-11)18-9-7-17-8-10-18;;/h5-6,11,14,17,19-21H,1-4,7-10H2;2*1H/t14-;;/m0../s1.
What are the key properties of 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride?
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride has a molecular weight of 365.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride is sourced from PubChem (CID 171274179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).