6-methoxy-3-pentyl-2H-isoquinolin-1-one

C15H19NO2 — CID 67872483

IUPAC6-methoxy-3-pentyl-2H-isoquinolin-1-one
SMILESCCCCCc1cc2cc(OC)ccc2c(=O)[nH]1
InChIInChI=1S/C15H19NO2/c1-3-4-5-6-12-9-11-10-13(18-2)7-8-14(11)15(17)16-12/h7-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyIXJORJXFWAXJRN-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.27
Rot. Bonds5

About 6-methoxy-3-pentyl-2H-isoquinolin-1-one

6-methoxy-3-pentyl-2H-isoquinolin-1-one (PubChem CID 67872483) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 6-methoxy-3-pentyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-methoxy-3-pentyl-2H-isoquinolin-1-one
PubChem CID67872483
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name6-methoxy-3-pentyl-2H-isoquinolin-1-one
SMILESCCCCCc1cc2cc(OC)ccc2c(=O)[nH]1
InChIInChI=1S/C15H19NO2/c1-3-4-5-6-12-9-11-10-13(18-2)7-8-14(11)15(17)16-12/h7-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyIXJORJXFWAXJRN-UHFFFAOYSA-N
XLogP3.27
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-pentyl-2H-isoquinolin-1-one?
The IUPAC name of 6-methoxy-3-pentyl-2H-isoquinolin-1-one (CID 67872483) is 6-methoxy-3-pentyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-methoxy-3-pentyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-methoxy-3-pentyl-2H-isoquinolin-1-one is CCCCCc1cc2cc(OC)ccc2c(=O)[nH]1.
What is the InChIKey of 6-methoxy-3-pentyl-2H-isoquinolin-1-one?
The InChIKey is IXJORJXFWAXJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-4-5-6-12-9-11-10-13(18-2)7-8-14(11)15(17)16-12/h7-10H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 6-methoxy-3-pentyl-2H-isoquinolin-1-one?
6-methoxy-3-pentyl-2H-isoquinolin-1-one has a molecular weight of 245.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-pentyl-2H-isoquinolin-1-one is sourced from PubChem (CID 67872483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).