methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate

C12H13NO4 — CID 159748762

IUPACmethyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccc(OC)cc2CN1
InChIInChI=1S/C12H13NO4/c1-16-8-3-4-9-7(5-8)6-13-10(11(9)14)12(15)17-2/h3-5,13-14H,6H2,1-2H3
InChIKeyHYNMTJXXNTWPIB-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.20
Rot. Bonds2

About methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate

methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate (PubChem CID 159748762) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate
PubChem CID159748762
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccc(OC)cc2CN1
InChIInChI=1S/C12H13NO4/c1-16-8-3-4-9-7(5-8)6-13-10(11(9)14)12(15)17-2/h3-5,13-14H,6H2,1-2H3
InChIKeyHYNMTJXXNTWPIB-UHFFFAOYSA-N
XLogP1.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-(2,4-dimethoxyphenyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate (CID 159748762) is methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate is COC(=O)C1=C(O)c2ccc(OC)cc2CN1.
What is the InChIKey of methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate?
The InChIKey is HYNMTJXXNTWPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-8-3-4-9-7(5-8)6-13-10(11(9)14)12(15)17-2/h3-5,13-14H,6H2,1-2H3.
What are the key properties of methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate?
methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-7-methoxy-1,2-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 159748762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).