5-tert-butyl-4-methoxyisoquinoline

C14H17NO — CID 126556212

IUPAC5-tert-butyl-4-methoxyisoquinoline
SMILESCOc1cncc2cccc(C(C)(C)C)c12
InChIInChI=1S/C14H17NO/c1-14(2,3)11-7-5-6-10-8-15-9-12(16-4)13(10)11/h5-9H,1-4H3
InChIKeyKVJMKSVBGMNYSC-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.54
Rot. Bonds1

About 5-tert-butyl-4-methoxyisoquinoline

5-tert-butyl-4-methoxyisoquinoline (PubChem CID 126556212) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-tert-butyl-4-methoxyisoquinoline.

Molecular Properties

Compound Name5-tert-butyl-4-methoxyisoquinoline
PubChem CID126556212
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name5-tert-butyl-4-methoxyisoquinoline
SMILESCOc1cncc2cccc(C(C)(C)C)c12
InChIInChI=1S/C14H17NO/c1-14(2,3)11-7-5-6-10-8-15-9-12(16-4)13(10)11/h5-9H,1-4H3
InChIKeyKVJMKSVBGMNYSC-UHFFFAOYSA-N
XLogP3.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methoxyisoquinoline?
The IUPAC name of 5-tert-butyl-4-methoxyisoquinoline (CID 126556212) is 5-tert-butyl-4-methoxyisoquinoline.
What is the SMILES notation for 5-tert-butyl-4-methoxyisoquinoline?
The canonical SMILES for 5-tert-butyl-4-methoxyisoquinoline is COc1cncc2cccc(C(C)(C)C)c12.
What is the InChIKey of 5-tert-butyl-4-methoxyisoquinoline?
The InChIKey is KVJMKSVBGMNYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-14(2,3)11-7-5-6-10-8-15-9-12(16-4)13(10)11/h5-9H,1-4H3.
What are the key properties of 5-tert-butyl-4-methoxyisoquinoline?
5-tert-butyl-4-methoxyisoquinoline has a molecular weight of 215.30 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methoxyisoquinoline is sourced from PubChem (CID 126556212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).