1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline

C23H29NO2 — CID 68911343

IUPAC1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(C(C)c1ccc(C(C)(C)C)cc1)=NCC2
InChIInChI=1S/C23H29NO2/c1-15(16-7-9-18(10-8-16)23(2,3)4)22-19-14-21(26-6)20(25-5)13-17(19)11-12-24-22/h7-10,13-15H,11-12H2,1-6H3
InChIKeyJKXBQGRYQVAMMJ-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.15
Rot. Bonds4

About 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline

1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline (PubChem CID 68911343) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
PubChem CID68911343
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(C(C)c1ccc(C(C)(C)C)cc1)=NCC2
InChIInChI=1S/C23H29NO2/c1-15(16-7-9-18(10-8-16)23(2,3)4)22-19-14-21(26-6)20(25-5)13-17(19)11-12-24-22/h7-10,13-15H,11-12H2,1-6H3
InChIKeyJKXBQGRYQVAMMJ-UHFFFAOYSA-N
XLogP5.15
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline (CID 68911343) is 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline is COc1cc2c(cc1OC)C(C(C)c1ccc(C(C)(C)C)cc1)=NCC2.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline?
The InChIKey is JKXBQGRYQVAMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-15(16-7-9-18(10-8-16)23(2,3)4)22-19-14-21(26-6)20(25-5)13-17(19)11-12-24-22/h7-10,13-15H,11-12H2,1-6H3.
What are the key properties of 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline?
1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline has a molecular weight of 351.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 68911343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).