lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate

C21H28LiNO2 — CID 10019730

IUPAClithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate
SMILESC[C-]1c2ccccc2C=C(C2CCCCC2)N1C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C21H28NO2.Li/c1-15-18-13-9-8-12-17(18)14-19(16-10-6-5-7-11-16)22(15)20(23)24-21(2,3)4;/h8-9,12-14,16H,5-7,10-11H2,1-4H3;/q-1;+1
InChIKeyCMAGHLTWRUFDAS-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.76
Rot. Bonds1

About lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate

lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate (PubChem CID 10019730) has the molecular formula C21H28LiNO2 and a molecular weight of 333.40 g/mol. Its IUPAC name is lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate
PubChem CID10019730
Molecular FormulaC21H28LiNO2
Molecular Weight333.40 g/mol
Exact Mass333.23
IUPAC Namelithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate
SMILESC[C-]1c2ccccc2C=C(C2CCCCC2)N1C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C21H28NO2.Li/c1-15-18-13-9-8-12-17(18)14-19(16-10-6-5-7-11-16)22(15)20(23)24-21(2,3)4;/h8-9,12-14,16H,5-7,10-11H2,1-4H3;/q-1;+1
InChIKeyCMAGHLTWRUFDAS-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.76
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

lithium tert-butyl 3-cyclohexyl-1H-isoquinolin-1-ide-2-carboxylate
CID 10064547
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CID 166153519
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
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CID 121146182
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CID 171945947
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 3-hydroxyazepane-1-carboxylate;toluene
CID 156749659
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl (3R)-3-(1-methylindol-2-yl)piperidine-1-carboxylate
CID 97181730
tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
CID 131744647

Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate?
The IUPAC name of lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate (CID 10019730) is lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate.
What is the SMILES notation for lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate?
The canonical SMILES for lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate is C[C-]1c2ccccc2C=C(C2CCCCC2)N1C(=O)OC(C)(C)C.[Li+].
What is the InChIKey of lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate?
The InChIKey is CMAGHLTWRUFDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO2.Li/c1-15-18-13-9-8-12-17(18)14-19(16-10-6-5-7-11-16)22(15)20(23)24-21(2,3)4;/h8-9,12-14,16H,5-7,10-11H2,1-4H3;/q-1;+1.
What are the key properties of lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate?
lithium tert-butyl 3-cyclohexyl-1-methylisoquinolin-1-ide-2-carboxylate has a molecular weight of 333.40 g/mol, XLogP of 2.76, 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-1-methylisoquinolin-1-ide-2-carboxylate is sourced from PubChem (CID 10019730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).