1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one

C15H17NO2 — CID 61327150

IUPAC1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C15H17NO2/c1-2-3-4-5-15(18)16-9-8-12-6-7-14(17)10-13(12)11-16/h2-7,10,17H,8-9,11H2,1H3
InChIKeyBICCKOMDJLDJHR-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.41
Rot. Bonds2

About 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one

1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one (PubChem CID 61327150) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
PubChem CID61327150
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C15H17NO2/c1-2-3-4-5-15(18)16-9-8-12-6-7-14(17)10-13(12)11-16/h2-7,10,17H,8-9,11H2,1H3
InChIKeyBICCKOMDJLDJHR-UHFFFAOYSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-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

Related Compounds

CID 26458
CID 26458
CID 419268
CID 419268
CID 18695694
CID 18695694
CID 10060623
CID 10060623
CID 50919273
CID 50919273
CID 9819159
CID 9819159
CID 18172448
CID 18172448
CID 13559589
CID 13559589
CID 10131321
CID 10131321
CID 2752310
CID 2752310
CID 10014488
CID 10014488
CID 46227325
CID 46227325

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one?
The IUPAC name of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one (CID 61327150) is 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one?
The canonical SMILES for 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one is CC=CC=CC(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one?
The InChIKey is BICCKOMDJLDJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-3-4-5-15(18)16-9-8-12-6-7-14(17)10-13(12)11-16/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one?
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one has a molecular weight of 243.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 61327150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).