lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate

C20H26LiNO2 — CID 10064547

IUPAClithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[CH-]c2ccccc2C=C1C1CCCCC1.[Li+]
InChIInChI=1S/C20H26NO2.Li/c1-20(2,3)23-19(22)21-14-17-12-8-7-11-16(17)13-18(21)15-9-5-4-6-10-15;/h7-8,11-15H,4-6,9-10H2,1-3H3;/q-1;+1
InChIKeyGRRANWKFDNWBAP-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.37
Rot. Bonds1

About lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate

lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate (PubChem CID 10064547) has the molecular formula C20H26LiNO2 and a molecular weight of 319.37 g/mol. Its IUPAC name is lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate
PubChem CID10064547
Molecular FormulaC20H26LiNO2
Molecular Weight319.37 g/mol
Exact Mass319.21
IUPAC Namelithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[CH-]c2ccccc2C=C1C1CCCCC1.[Li+]
InChIInChI=1S/C20H26NO2.Li/c1-20(2,3)23-19(22)21-14-17-12-8-7-11-16(17)13-18(21)15-9-5-4-6-10-15;/h7-8,11-15H,4-6,9-10H2,1-3H3;/q-1;+1
InChIKeyGRRANWKFDNWBAP-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate?
The IUPAC name of lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate (CID 10064547) is lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate.
What is the SMILES notation for lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate?
The canonical SMILES for lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate is CC(C)(C)OC(=O)N1[CH-]c2ccccc2C=C1C1CCCCC1.[Li+].
What is the InChIKey of lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate?
The InChIKey is GRRANWKFDNWBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO2.Li/c1-20(2,3)23-19(22)21-14-17-12-8-7-11-16(17)13-18(21)15-9-5-4-6-10-15;/h7-8,11-15H,4-6,9-10H2,1-3H3;/q-1;+1.
What are the key properties of lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate?
lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate has a molecular weight of 319.37 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate is sourced from PubChem (CID 10064547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).