6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline

C23H25N — CID 167260804

IUPAC6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline
SMILESCc1cc(C)cc(-c2cc3cc(CC4CCCC4)ccc3cn2)c1
InChIInChI=1S/C23H25N/c1-16-9-17(2)11-22(10-16)23-14-21-13-19(7-8-20(21)15-24-23)12-18-5-3-4-6-18/h7-11,13-15,18H,3-6,12H2,1-2H3
InChIKeyCEWKWNATDGWMSY-UHFFFAOYSA-N
MW315.46 g/mol
LogP6.25
Rot. Bonds3

About 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline

6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline (PubChem CID 167260804) has the molecular formula C23H25N and a molecular weight of 315.46 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline
PubChem CID167260804
Molecular FormulaC23H25N
Molecular Weight315.46 g/mol
Exact Mass315.20
IUPAC Name6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline
SMILESCc1cc(C)cc(-c2cc3cc(CC4CCCC4)ccc3cn2)c1
InChIInChI=1S/C23H25N/c1-16-9-17(2)11-22(10-16)23-14-21-13-19(7-8-20(21)15-24-23)12-18-5-3-4-6-18/h7-11,13-15,18H,3-6,12H2,1-2H3
InChIKeyCEWKWNATDGWMSY-UHFFFAOYSA-N
XLogP6.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline?
The IUPAC name of 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline (CID 167260804) is 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline.
What is the SMILES notation for 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline?
The canonical SMILES for 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline is Cc1cc(C)cc(-c2cc3cc(CC4CCCC4)ccc3cn2)c1.
What is the InChIKey of 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline?
The InChIKey is CEWKWNATDGWMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N/c1-16-9-17(2)11-22(10-16)23-14-21-13-19(7-8-20(21)15-24-23)12-18-5-3-4-6-18/h7-11,13-15,18H,3-6,12H2,1-2H3.
What are the key properties of 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline?
6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline has a molecular weight of 315.46 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline is sourced from PubChem (CID 167260804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).