3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline

C22H25NO2 — CID 170561180

IUPAC3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline
SMILESCCOc1nc(-c2ccc(C(C)(C)C)cc2)cc2cc(OC)ccc12
InChIInChI=1S/C22H25NO2/c1-6-25-21-19-12-11-18(24-5)13-16(19)14-20(23-21)15-7-9-17(10-8-15)22(2,3)4/h7-14H,6H2,1-5H3
InChIKeyKAHJYBGJWYQBHT-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.61
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline

3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline (PubChem CID 170561180) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline
PubChem CID170561180
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline
SMILESCCOc1nc(-c2ccc(C(C)(C)C)cc2)cc2cc(OC)ccc12
InChIInChI=1S/C22H25NO2/c1-6-25-21-19-12-11-18(24-5)13-16(19)14-20(23-21)15-7-9-17(10-8-15)22(2,3)4/h7-14H,6H2,1-5H3
InChIKeyKAHJYBGJWYQBHT-UHFFFAOYSA-N
XLogP5.61
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline?
The IUPAC name of 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline (CID 170561180) is 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline is CCOc1nc(-c2ccc(C(C)(C)C)cc2)cc2cc(OC)ccc12.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline?
The InChIKey is KAHJYBGJWYQBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-6-25-21-19-12-11-18(24-5)13-16(19)14-20(23-21)15-7-9-17(10-8-15)22(2,3)4/h7-14H,6H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline?
3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline has a molecular weight of 335.45 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline is sourced from PubChem (CID 170561180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).