lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate

C15H17LiN2O — CID 23678105

IUPAClithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate
SMILESCN1CCC([O-])(c2nccc3ccccc23)CC1.[Li+]
InChIInChI=1S/C15H17N2O.Li/c1-17-10-7-15(18,8-11-17)14-13-5-3-2-4-12(13)6-9-16-14;/h2-6,9H,7-8,10-11H2,1H3;/q-1;+1
InChIKeyTVYSKBLNRUDKFK-UHFFFAOYSA-N
MW248.26 g/mol
LogP-1.48
Rot. Bonds1

About lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate

lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate (PubChem CID 23678105) has the molecular formula C15H17LiN2O and a molecular weight of 248.26 g/mol. Its IUPAC name is lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate.

Molecular Properties

Compound Namelithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate
PubChem CID23678105
Molecular FormulaC15H17LiN2O
Molecular Weight248.26 g/mol
Exact Mass248.15
IUPAC Namelithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate
SMILESCN1CCC([O-])(c2nccc3ccccc23)CC1.[Li+]
InChIInChI=1S/C15H17N2O.Li/c1-17-10-7-15(18,8-11-17)14-13-5-3-2-4-12(13)6-9-16-14;/h2-6,9H,7-8,10-11H2,1H3;/q-1;+1
InChIKeyTVYSKBLNRUDKFK-UHFFFAOYSA-N
XLogP-1.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate?
The IUPAC name of lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate (CID 23678105) is lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate.
What is the SMILES notation for lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate?
The canonical SMILES for lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate is CN1CCC([O-])(c2nccc3ccccc23)CC1.[Li+].
What is the InChIKey of lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate?
The InChIKey is TVYSKBLNRUDKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O.Li/c1-17-10-7-15(18,8-11-17)14-13-5-3-2-4-12(13)6-9-16-14;/h2-6,9H,7-8,10-11H2,1H3;/q-1;+1.
What are the key properties of lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate?
lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate has a molecular weight of 248.26 g/mol, XLogP of -1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-isoquinolin-1-yl-1-methylpiperidin-4-olate is sourced from PubChem (CID 23678105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).