(5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione

C22H21NO4 — CID 69135263

IUPAC(5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESO=C1O[C@@H](CCc2ccccc2)C(=O)C1=C(O)C1Cc2ccccc2CN1
InChIInChI=1S/C22H21NO4/c24-20(17-12-15-8-4-5-9-16(15)13-23-17)19-21(25)18(27-22(19)26)11-10-14-6-2-1-3-7-14/h1-9,17-18,23-24H,10-13H2/t17?,18-/m0/s1
InChIKeyUGUVABDSUPQIQK-ZVAWYAOSSA-N
MW363.41 g/mol
LogP2.64
Rot. Bonds4

About (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione

(5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 69135263) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID69135263
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESO=C1O[C@@H](CCc2ccccc2)C(=O)C1=C(O)C1Cc2ccccc2CN1
InChIInChI=1S/C22H21NO4/c24-20(17-12-15-8-4-5-9-16(15)13-23-17)19-21(25)18(27-22(19)26)11-10-14-6-2-1-3-7-14/h1-9,17-18,23-24H,10-13H2/t17?,18-/m0/s1
InChIKeyUGUVABDSUPQIQK-ZVAWYAOSSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione (CID 69135263) is (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione is O=C1O[C@@H](CCc2ccccc2)C(=O)C1=C(O)C1Cc2ccccc2CN1.
What is the InChIKey of (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is UGUVABDSUPQIQK-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H21NO4/c24-20(17-12-15-8-4-5-9-16(15)13-23-17)19-21(25)18(27-22(19)26)11-10-14-6-2-1-3-7-14/h1-9,17-18,23-24H,10-13H2/t17?,18-/m0/s1.
What are the key properties of (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
(5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione has a molecular weight of 363.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 69135263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).