phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H15NO3 — CID 61327924

IUPACphenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Oc1ccccc1)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C16H15NO3/c18-14-7-6-12-8-9-17(11-13(12)10-14)16(19)20-15-4-2-1-3-5-15/h1-7,10,18H,8-9,11H2
InChIKeyMNCPFFYKZBSVTO-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.95
Rot. Bonds1

About phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 61327924) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namephenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID61327924
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namephenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Oc1ccccc1)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C16H15NO3/c18-14-7-6-12-8-9-17(11-13(12)10-14)16(19)20-15-4-2-1-3-5-15/h1-7,10,18H,8-9,11H2
InChIKeyMNCPFFYKZBSVTO-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
phenyl 3-methylidenepyrrolidine-1-carboxylate
CID 141203105
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
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
N-(2,2-diphenylethyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71940924
8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 18536400
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
2-amino-2-ethyl-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 79814902
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 47180831

Frequently Asked Questions

What is the IUPAC name of phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 61327924) is phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(Oc1ccccc1)N1CCc2ccc(O)cc2C1.
What is the InChIKey of phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MNCPFFYKZBSVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-14-7-6-12-8-9-17(11-13(12)10-14)16(19)20-15-4-2-1-3-5-15/h1-7,10,18H,8-9,11H2.
What are the key properties of phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 61327924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).