6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline

C25H29N — CID 170222364

IUPAC6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline
SMILESCc1cc(C)cc(-c2nc(C)cc3cc(C4CCC(C)(C)C4)ccc23)c1
InChIInChI=1S/C25H29N/c1-16-10-17(2)12-22(11-16)24-23-7-6-19(14-21(23)13-18(3)26-24)20-8-9-25(4,5)15-20/h6-7,10-14,20H,8-9,15H2,1-5H3
InChIKeyDOZODKFYSWVGMF-UHFFFAOYSA-N
MW343.51 g/mol
LogP7.12
Rot. Bonds2

About 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline

6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline (PubChem CID 170222364) has the molecular formula C25H29N and a molecular weight of 343.51 g/mol. Its IUPAC name is 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline.

Molecular Properties

Compound Name6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline
PubChem CID170222364
Molecular FormulaC25H29N
Molecular Weight343.51 g/mol
Exact Mass343.23
IUPAC Name6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline
SMILESCc1cc(C)cc(-c2nc(C)cc3cc(C4CCC(C)(C)C4)ccc23)c1
InChIInChI=1S/C25H29N/c1-16-10-17(2)12-22(11-16)24-23-7-6-19(14-21(23)13-18(3)26-24)20-8-9-25(4,5)15-20/h6-7,10-14,20H,8-9,15H2,1-5H3
InChIKeyDOZODKFYSWVGMF-UHFFFAOYSA-N
XLogP7.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline?
The IUPAC name of 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline (CID 170222364) is 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline.
What is the SMILES notation for 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline?
The canonical SMILES for 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline is Cc1cc(C)cc(-c2nc(C)cc3cc(C4CCC(C)(C)C4)ccc23)c1.
What is the InChIKey of 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline?
The InChIKey is DOZODKFYSWVGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N/c1-16-10-17(2)12-22(11-16)24-23-7-6-19(14-21(23)13-18(3)26-24)20-8-9-25(4,5)15-20/h6-7,10-14,20H,8-9,15H2,1-5H3.
What are the key properties of 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline?
6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline has a molecular weight of 343.51 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline is sourced from PubChem (CID 170222364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).