6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline

C24H25NO — CID 167258293

IUPAC6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline
SMILESCc1cc(-c2nccc3cc(C(C)(C)C)ccc23)c2oc(C)c(C)c2c1
InChIInChI=1S/C24H25NO/c1-14-11-20-15(2)16(3)26-23(20)21(12-14)22-19-8-7-18(24(4,5)6)13-17(19)9-10-25-22/h7-13H,1-6H3
InChIKeyIUAKWVFXJJQSJJ-UHFFFAOYSA-N
MW343.47 g/mol
LogP6.87
Rot. Bonds1

About 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline

6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline (PubChem CID 167258293) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline.

Molecular Properties

Compound Name6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline
PubChem CID167258293
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Name6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline
SMILESCc1cc(-c2nccc3cc(C(C)(C)C)ccc23)c2oc(C)c(C)c2c1
InChIInChI=1S/C24H25NO/c1-14-11-20-15(2)16(3)26-23(20)21(12-14)22-19-8-7-18(24(4,5)6)13-17(19)9-10-25-22/h7-13H,1-6H3
InChIKeyIUAKWVFXJJQSJJ-UHFFFAOYSA-N
XLogP6.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline
CID 167258916
1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline
CID 169033827
1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline
CID 167258911
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475
8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline
CID 118566739
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
CID 153463406
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
CID 167260716
6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258518
6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683685
6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline
CID 158957611
6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
CID 155643331
6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 130343559

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline?
The IUPAC name of 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline (CID 167258293) is 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline.
What is the SMILES notation for 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline?
The canonical SMILES for 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline is Cc1cc(-c2nccc3cc(C(C)(C)C)ccc23)c2oc(C)c(C)c2c1.
What is the InChIKey of 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline?
The InChIKey is IUAKWVFXJJQSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO/c1-14-11-20-15(2)16(3)26-23(20)21(12-14)22-19-8-7-18(24(4,5)6)13-17(19)9-10-25-22/h7-13H,1-6H3.
What are the key properties of 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline?
6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline has a molecular weight of 343.47 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline is sourced from PubChem (CID 167258293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).