4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline

C20H21N — CID 58892469

IUPAC4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline
SMILESCc1ccc2c(C)cnc(-c3ccc(C)c(C)c3C)c2c1
InChIInChI=1S/C20H21N/c1-12-6-8-17-14(3)11-21-20(19(17)10-12)18-9-7-13(2)15(4)16(18)5/h6-11H,1-5H3
InChIKeyWVTZSPSQCOMLHZ-UHFFFAOYSA-N
MW275.40 g/mol
LogP5.44
Rot. Bonds1

About 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline

4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline (PubChem CID 58892469) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline.

Molecular Properties

Compound Name4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline
PubChem CID58892469
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC Name4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline
SMILESCc1ccc2c(C)cnc(-c3ccc(C)c(C)c3C)c2c1
InChIInChI=1S/C20H21N/c1-12-6-8-17-14(3)11-21-20(19(17)10-12)18-9-7-13(2)15(4)16(18)5/h6-11H,1-5H3
InChIKeyWVTZSPSQCOMLHZ-UHFFFAOYSA-N
XLogP5.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline?
The IUPAC name of 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline (CID 58892469) is 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline.
What is the SMILES notation for 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline?
The canonical SMILES for 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline is Cc1ccc2c(C)cnc(-c3ccc(C)c(C)c3C)c2c1.
What is the InChIKey of 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline?
The InChIKey is WVTZSPSQCOMLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-12-6-8-17-14(3)11-21-20(19(17)10-12)18-9-7-13(2)15(4)16(18)5/h6-11H,1-5H3.
What are the key properties of 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline?
4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline has a molecular weight of 275.40 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline is sourced from PubChem (CID 58892469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).