5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid

C14H16INO3 — CID 79787270

IUPAC5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
SMILESO=C(O)CCCCN1CCc2ccc(I)cc2C1=O
InChIInChI=1S/C14H16INO3/c15-11-5-4-10-6-8-16(14(19)12(10)9-11)7-2-1-3-13(17)18/h4-5,9H,1-3,6-8H2,(H,17,18)
InChIKeyXDZREOYUQLINTH-UHFFFAOYSA-N
MW373.19 g/mol
LogP2.54
Rot. Bonds5

About 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid

5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid (PubChem CID 79787270) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
PubChem CID79787270
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Name5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
SMILESO=C(O)CCCCN1CCc2ccc(I)cc2C1=O
InChIInChI=1S/C14H16INO3/c15-11-5-4-10-6-8-16(14(19)12(10)9-11)7-2-1-3-13(17)18/h4-5,9H,1-3,6-8H2,(H,17,18)
InChIKeyXDZREOYUQLINTH-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid?
The IUPAC name of 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid (CID 79787270) is 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid.
What is the SMILES notation for 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid?
The canonical SMILES for 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid is O=C(O)CCCCN1CCc2ccc(I)cc2C1=O.
What is the InChIKey of 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid?
The InChIKey is XDZREOYUQLINTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO3/c15-11-5-4-10-6-8-16(14(19)12(10)9-11)7-2-1-3-13(17)18/h4-5,9H,1-3,6-8H2,(H,17,18).
What are the key properties of 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid?
5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid has a molecular weight of 373.19 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid is sourced from PubChem (CID 79787270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).