4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline

C21H17NO — CID 25034427

IUPAC4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline
SMILESCOc1ccc2cc(-c3cncc4ccccc34)c(C)cc2c1
InChIInChI=1S/C21H17NO/c1-14-9-17-10-18(23-2)8-7-15(17)11-20(14)21-13-22-12-16-5-3-4-6-19(16)21/h3-13H,1-2H3
InChIKeyPVTDLLYLEPRYDL-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.37
Rot. Bonds2

About 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline

4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline (PubChem CID 25034427) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline.

Molecular Properties

Compound Name4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline
PubChem CID25034427
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline
SMILESCOc1ccc2cc(-c3cncc4ccccc34)c(C)cc2c1
InChIInChI=1S/C21H17NO/c1-14-9-17-10-18(23-2)8-7-15(17)11-20(14)21-13-22-12-16-5-3-4-6-19(16)21/h3-13H,1-2H3
InChIKeyPVTDLLYLEPRYDL-UHFFFAOYSA-N
XLogP5.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline?
The IUPAC name of 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline (CID 25034427) is 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline.
What is the SMILES notation for 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline?
The canonical SMILES for 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline is COc1ccc2cc(-c3cncc4ccccc34)c(C)cc2c1.
What is the InChIKey of 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline?
The InChIKey is PVTDLLYLEPRYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-14-9-17-10-18(23-2)8-7-15(17)11-20(14)21-13-22-12-16-5-3-4-6-19(16)21/h3-13H,1-2H3.
What are the key properties of 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline?
4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline has a molecular weight of 299.37 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-methylnaphthalen-2-yl)isoquinoline is sourced from PubChem (CID 25034427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).