2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid

C18H22INO5 — CID 129187915

IUPAC2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid
SMILESCc1c(I)c(C(O)C(=O)O)c(C)c2c1CN(C1CCOCC1)C(=O)C2
InChIInChI=1S/C18H22INO5/c1-9-12-7-14(21)20(11-3-5-25-6-4-11)8-13(12)10(2)16(19)15(9)17(22)18(23)24/h11,17,22H,3-8H2,1-2H3,(H,23,24)
InChIKeyQPTBUDGJZFWQEV-UHFFFAOYSA-N
MW459.28 g/mol
LogP2.09
Rot. Bonds3

About 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid

2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid (PubChem CID 129187915) has the molecular formula C18H22INO5 and a molecular weight of 459.28 g/mol. Its IUPAC name is 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid
PubChem CID129187915
Molecular FormulaC18H22INO5
Molecular Weight459.28 g/mol
Exact Mass459.05
IUPAC Name2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid
SMILESCc1c(I)c(C(O)C(=O)O)c(C)c2c1CN(C1CCOCC1)C(=O)C2
InChIInChI=1S/C18H22INO5/c1-9-12-7-14(21)20(11-3-5-25-6-4-11)8-13(12)10(2)16(19)15(9)17(22)18(23)24/h11,17,22H,3-8H2,1-2H3,(H,23,24)
InChIKeyQPTBUDGJZFWQEV-UHFFFAOYSA-N
XLogP2.09
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid?
The IUPAC name of 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid (CID 129187915) is 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid is Cc1c(I)c(C(O)C(=O)O)c(C)c2c1CN(C1CCOCC1)C(=O)C2.
What is the InChIKey of 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid?
The InChIKey is QPTBUDGJZFWQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO5/c1-9-12-7-14(21)20(11-3-5-25-6-4-11)8-13(12)10(2)16(19)15(9)17(22)18(23)24/h11,17,22H,3-8H2,1-2H3,(H,23,24).
What are the key properties of 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid?
2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid has a molecular weight of 459.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid is sourced from PubChem (CID 129187915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).