1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline

C26H29NO — CID 167258911

IUPAC1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline
SMILESCc1cc(-c2nccc3cc(CC(C)C)ccc23)c2oc(C(C)C)c(C)c2c1
InChIInChI=1S/C26H29NO/c1-15(2)11-19-7-8-21-20(14-19)9-10-27-24(21)23-13-17(5)12-22-18(6)25(16(3)4)28-26(22)23/h7-10,12-16H,11H2,1-6H3
InChIKeyASZGKMKAEXPIAQ-UHFFFAOYSA-N
MW371.52 g/mol
LogP7.59
Rot. Bonds4

About 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline

1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline (PubChem CID 167258911) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline
PubChem CID167258911
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline
SMILESCc1cc(-c2nccc3cc(CC(C)C)ccc23)c2oc(C(C)C)c(C)c2c1
InChIInChI=1S/C26H29NO/c1-15(2)11-19-7-8-21-20(14-19)9-10-27-24(21)23-13-17(5)12-22-18(6)25(16(3)4)28-26(22)23/h7-10,12-16H,11H2,1-6H3
InChIKeyASZGKMKAEXPIAQ-UHFFFAOYSA-N
XLogP7.59
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 57.59
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
6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline
CID 147107503
1-(8-fluoro-2-methyl-7-propan-2-yldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline
CID 170219842
1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline
CID 169033840
6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258293
6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 130343559
8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline
CID 157202673
6-cyclopentyl-1-[2-(2-methylpropyl)dibenzofuran-4-yl]isoquinoline
CID 166913046
1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)-6-propan-2-ylisoquinoline
CID 167259543
6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258518
1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline
CID 169033827
7-methyl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 58892513

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline?
The IUPAC name of 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline (CID 167258911) is 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline.
What is the SMILES notation for 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline?
The canonical SMILES for 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline is Cc1cc(-c2nccc3cc(CC(C)C)ccc23)c2oc(C(C)C)c(C)c2c1.
What is the InChIKey of 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline?
The InChIKey is ASZGKMKAEXPIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO/c1-15(2)11-19-7-8-21-20(14-19)9-10-27-24(21)23-13-17(5)12-22-18(6)25(16(3)4)28-26(22)23/h7-10,12-16H,11H2,1-6H3.
What are the key properties of 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline?
1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline has a molecular weight of 371.52 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline is sourced from PubChem (CID 167258911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).