1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline

C23H21NO — CID 167259555

IUPAC1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline
SMILESCc1ccc2c(-c3cc(C4CCCC4)cc4ccoc34)nccc2c1
InChIInChI=1S/C23H21NO/c1-15-6-7-20-17(12-15)8-10-24-22(20)21-14-19(16-4-2-3-5-16)13-18-9-11-25-23(18)21/h6-14,16H,2-5H2,1H3
InChIKeyQYIAKRCJXBZWQP-UHFFFAOYSA-N
MW327.43 g/mol
LogP6.61
Rot. Bonds2

About 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline

1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline (PubChem CID 167259555) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline.

Molecular Properties

Compound Name1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline
PubChem CID167259555
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline
SMILESCc1ccc2c(-c3cc(C4CCCC4)cc4ccoc34)nccc2c1
InChIInChI=1S/C23H21NO/c1-15-6-7-20-17(12-15)8-10-24-22(20)21-14-19(16-4-2-3-5-16)13-18-9-11-25-23(18)21/h6-14,16H,2-5H2,1H3
InChIKeyQYIAKRCJXBZWQP-UHFFFAOYSA-N
XLogP6.61
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline?
The IUPAC name of 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline (CID 167259555) is 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline.
What is the SMILES notation for 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline?
The canonical SMILES for 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline is Cc1ccc2c(-c3cc(C4CCCC4)cc4ccoc34)nccc2c1.
What is the InChIKey of 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline?
The InChIKey is QYIAKRCJXBZWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-15-6-7-20-17(12-15)8-10-24-22(20)21-14-19(16-4-2-3-5-16)13-18-9-11-25-23(18)21/h6-14,16H,2-5H2,1H3.
What are the key properties of 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline?
1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline has a molecular weight of 327.43 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline is sourced from PubChem (CID 167259555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).