1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one

C15H19NO2 — CID 61329873

IUPAC1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C15H19NO2/c1-3-4-11(2)15(18)16-8-7-12-5-6-14(17)9-13(12)10-16/h4-6,9,17H,3,7-8,10H2,1-2H3
InChIKeyIUTXQVCFAZZBPR-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.63
Rot. Bonds2

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

1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one (PubChem CID 61329873) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one
PubChem CID61329873
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C15H19NO2/c1-3-4-11(2)15(18)16-8-7-12-5-6-14(17)9-13(12)10-16/h4-6,9,17H,3,7-8,10H2,1-2H3
InChIKeyIUTXQVCFAZZBPR-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-ethyl-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 79814902
3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one
CID 114145002
5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
CID 61327150
3-(ethylamino)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 62852740
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
(4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47284874
(4-bromo-3-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115771056

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one?
The IUPAC name of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one (CID 61329873) is 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one.
What is the SMILES notation for 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one?
The canonical SMILES for 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one is CCC=C(C)C(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one?
The InChIKey is IUTXQVCFAZZBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-4-11(2)15(18)16-8-7-12-5-6-14(17)9-13(12)10-16/h4-6,9,17H,3,7-8,10H2,1-2H3.
What are the key properties of 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one?
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one has a molecular weight of 245.32 g/mol, XLogP of 2.63, 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)-2-methylpent-2-en-1-one is sourced from PubChem (CID 61329873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).