5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid

C14H17NO4 — CID 54876383

IUPAC5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H17NO4/c16-12-5-4-10-6-7-15(9-11(10)8-12)13(17)2-1-3-14(18)19/h4-5,8,16H,1-3,6-7,9H2,(H,18,19)
InChIKeyVJFKPRPSTHCLNW-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.53
Rot. Bonds4

About 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid

5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid (PubChem CID 54876383) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
PubChem CID54876383
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H17NO4/c16-12-5-4-10-6-7-15(9-11(10)8-12)13(17)2-1-3-14(18)19/h4-5,8,16H,1-3,6-7,9H2,(H,18,19)
InChIKeyVJFKPRPSTHCLNW-UHFFFAOYSA-N
XLogP1.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-4-ylpropan-1-one
CID 62211445
3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 120609319
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one
CID 61329873
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
4-[(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid
CID 122027119
phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 61327924
2-amino-2-ethyl-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 79814902

Frequently Asked Questions

What is the IUPAC name of 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid (CID 54876383) is 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
The InChIKey is VJFKPRPSTHCLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-12-5-4-10-6-7-15(9-11(10)8-12)13(17)2-1-3-14(18)19/h4-5,8,16H,1-3,6-7,9H2,(H,18,19).
What are the key properties of 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid?
5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 54876383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).