6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline

C22H25N — CID 147107503

IUPAC6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline
SMILESCc1cc(C)c(C)c(-c2nccc3cc(CC(C)C)ccc23)c1
InChIInChI=1S/C22H25N/c1-14(2)10-18-6-7-20-19(13-18)8-9-23-22(20)21-12-15(3)11-16(4)17(21)5/h6-9,11-14H,10H2,1-5H3
InChIKeyBLVSTMGNGDNGQY-UHFFFAOYSA-N
MW303.45 g/mol
LogP6.03
Rot. Bonds3

About 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline

6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline (PubChem CID 147107503) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline.

Molecular Properties

Compound Name6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline
PubChem CID147107503
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline
SMILESCc1cc(C)c(C)c(-c2nccc3cc(CC(C)C)ccc23)c1
InChIInChI=1S/C22H25N/c1-14(2)10-18-6-7-20-19(13-18)8-9-23-22(20)21-12-15(3)11-16(4)17(21)5/h6-9,11-14H,10H2,1-5H3
InChIKeyBLVSTMGNGDNGQY-UHFFFAOYSA-N
XLogP6.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline?
The IUPAC name of 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline (CID 147107503) is 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline.
What is the SMILES notation for 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline?
The canonical SMILES for 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline is Cc1cc(C)c(C)c(-c2nccc3cc(CC(C)C)ccc23)c1.
What is the InChIKey of 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline?
The InChIKey is BLVSTMGNGDNGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-14(2)10-18-6-7-20-19(13-18)8-9-23-22(20)21-12-15(3)11-16(4)17(21)5/h6-9,11-14H,10H2,1-5H3.
What are the key properties of 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline?
6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline has a molecular weight of 303.45 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline is sourced from PubChem (CID 147107503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).