7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one

C15H17NO3 — CID 89390964

IUPAC7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1cc2cc[nH]c(=O)c2cc1/C=C/CCCO
InChIInChI=1S/C15H17NO3/c1-19-14-10-11-6-7-16-15(18)13(11)9-12(14)5-3-2-4-8-17/h3,5-7,9-10,17H,2,4,8H2,1H3,(H,16,18)/b5-3+
InChIKeyDQLIAODCCWJYPW-HWKANZROSA-N
MW259.30 g/mol
LogP2.32
Rot. Bonds5

About 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one

7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one (PubChem CID 89390964) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one
PubChem CID89390964
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1cc2cc[nH]c(=O)c2cc1/C=C/CCCO
InChIInChI=1S/C15H17NO3/c1-19-14-10-11-6-7-16-15(18)13(11)9-12(14)5-3-2-4-8-17/h3,5-7,9-10,17H,2,4,8H2,1H3,(H,16,18)/b5-3+
InChIKeyDQLIAODCCWJYPW-HWKANZROSA-N
XLogP2.32
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one (CID 89390964) is 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one is COc1cc2cc[nH]c(=O)c2cc1/C=C/CCCO.
What is the InChIKey of 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one?
The InChIKey is DQLIAODCCWJYPW-HWKANZROSA-N. The full InChI is InChI=1S/C15H17NO3/c1-19-14-10-11-6-7-16-15(18)13(11)9-12(14)5-3-2-4-8-17/h3,5-7,9-10,17H,2,4,8H2,1H3,(H,16,18)/b5-3+.
What are the key properties of 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one?
7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 259.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 89390964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).