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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Related Compounds

7-(3,3-difluorocyclopentyl)-4-(3,5-dimethylphenyl)-2-methylquinazoline
CID 170222248
1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
CID 171430158
1-(3,5-dimethylphenyl)-8-(3,3,5,5-tetramethylcyclohexyl)naphtho[2,1-f]isoquinoline
CID 166015667
7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 169055388
6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline
CID 170221954
8-[6-(3,3-dimethylcyclopentyl)-4-methylisoquinolin-1-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 169055462
7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline
CID 170221173
3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
CID 170221187
1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline
CID 172542903
6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 169055566
6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)naphthalen-2-yl]isoquinoline
CID 156621924
8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
CID 156512323

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).