2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate

C18H15NO4 — CID 135493881

IUPAC2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate
SMILESO=C(OCCc1ccccc1)c1cc2cc(O)c(O)cc2cn1
InChIInChI=1S/C18H15NO4/c20-16-9-13-8-15(19-11-14(13)10-17(16)21)18(22)23-7-6-12-4-2-1-3-5-12/h1-5,8-11,20-21H,6-7H2
InChIKeyPRERNMUODHRHKS-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.05
Rot. Bonds4

About 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate

2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate (PubChem CID 135493881) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate
PubChem CID135493881
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate
SMILESO=C(OCCc1ccccc1)c1cc2cc(O)c(O)cc2cn1
InChIInChI=1S/C18H15NO4/c20-16-9-13-8-15(19-11-14(13)10-17(16)21)18(22)23-7-6-12-4-2-1-3-5-12/h1-5,8-11,20-21H,6-7H2
InChIKeyPRERNMUODHRHKS-UHFFFAOYSA-N
XLogP3.05
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl 6,7-dihydroxyquinoxaline-2-carboxylate
CID 163955850
2-phenylethyl 5-aminopyridine-2-carboxylate
CID 81316626
bis(2-phenylethyl) pyridine-2,4-dicarboxylate
CID 69102039
N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide
CID 135408977
propyl isoquinoline-3-carboxylate
CID 162715167
2-phenylethyl 4-hydroxybenzoate
CID 11977778
2-phenylethyl 2-amino-1,3-thiazole-5-carboxylate
CID 170550057
3-phenylpropyl 4-chloropyridine-2-carboxylate
CID 60656407
2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
CID 138558195
2-phenylethyl 3-(methylsulfinylmethyl)benzoate
CID 134003713
2-(3-bromo-4-hydroxyphenyl)ethyl benzoate
CID 11278672
2-phenylethyl acetate
CID 7654

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate (CID 135493881) is 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate is O=C(OCCc1ccccc1)c1cc2cc(O)c(O)cc2cn1.
What is the InChIKey of 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate?
The InChIKey is PRERNMUODHRHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-16-9-13-8-15(19-11-14(13)10-17(16)21)18(22)23-7-6-12-4-2-1-3-5-12/h1-5,8-11,20-21H,6-7H2.
What are the key properties of 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate?
2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 135493881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).