lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate

C20H29LiN2O2 — CID 87935686

IUPAClithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate
SMILESCC(C)[N-]C(C)C.CCOC(=O)C(C)c1cccc2cnccc12.[Li+]
InChIInChI=1S/C14H15NO2.C6H14N.Li/c1-3-17-14(16)10(2)12-6-4-5-11-9-15-8-7-13(11)12;1-5(2)7-6(3)4;/h4-10H,3H2,1-2H3;5-6H,1-4H3;/q;-1;+1
InChIKeyGZCAYDZQPCDJJO-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.08
Rot. Bonds5

About lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate

lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate (PubChem CID 87935686) has the molecular formula C20H29LiN2O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate.

Molecular Properties

Compound Namelithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate
PubChem CID87935686
Molecular FormulaC20H29LiN2O2
Molecular Weight336.41 g/mol
Exact Mass336.24
IUPAC Namelithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate
SMILESCC(C)[N-]C(C)C.CCOC(=O)C(C)c1cccc2cnccc12.[Li+]
InChIInChI=1S/C14H15NO2.C6H14N.Li/c1-3-17-14(16)10(2)12-6-4-5-11-9-15-8-7-13(11)12;1-5(2)7-6(3)4;/h4-10H,3H2,1-2H3;5-6H,1-4H3;/q;-1;+1
InChIKeyGZCAYDZQPCDJJO-UHFFFAOYSA-N
XLogP2.08
TPSA53.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate?
The IUPAC name of lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate (CID 87935686) is lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate.
What is the SMILES notation for lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate?
The canonical SMILES for lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate is CC(C)[N-]C(C)C.CCOC(=O)C(C)c1cccc2cnccc12.[Li+].
What is the InChIKey of lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate?
The InChIKey is GZCAYDZQPCDJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2.C6H14N.Li/c1-3-17-14(16)10(2)12-6-4-5-11-9-15-8-7-13(11)12;1-5(2)7-6(3)4;/h4-10H,3H2,1-2H3;5-6H,1-4H3;/q;-1;+1.
What are the key properties of lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate?
lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate has a molecular weight of 336.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate is sourced from PubChem (CID 87935686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).