(5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione

C22H21NO4 — CID 91167773

IUPAC(5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione
SMILESO=C1O[C@@H](CCc2ccccc2)C(=O)C1C(=O)[C@H]1Cc2ccccc2CN1
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/h1-9,17-19,23H,10-13H2/t17-,18+,19?/m1/s1
InChIKeyRKVCKZUXGFKIQV-YTYFACEESA-N
MW363.41 g/mol
LogP2.01
Rot. Bonds5

About (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione

(5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione (PubChem CID 91167773) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione
PubChem CID91167773
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione
SMILESO=C1O[C@@H](CCc2ccccc2)C(=O)C1C(=O)[C@H]1Cc2ccccc2CN1
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/h1-9,17-19,23H,10-13H2/t17-,18+,19?/m1/s1
InChIKeyRKVCKZUXGFKIQV-YTYFACEESA-N
XLogP2.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione with MolForge

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Related Compounds

3-[Hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69135255
(5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69135259
(5S)-3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-3-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69135263
(3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 87710461
(5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione
CID 90752221
tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90934838
(5R)-5-(2-phenylethyl)-3-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione
CID 91004722
tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91008710
(5R)-3-[(2R)-2-amino-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione
CID 91152871
tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91256140
(5R)-5-(2-phenylethyl)-3-[(2S)-piperidine-2-carbonyl]oxolane-2,4-dione
CID 91266483
tert-butyl N-[(2R)-1-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91451584

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione?
The IUPAC name of (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione (CID 91167773) is (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione.
What is the SMILES notation for (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione?
The canonical SMILES for (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione is O=C1O[C@@H](CCc2ccccc2)C(=O)C1C(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione?
The InChIKey is RKVCKZUXGFKIQV-YTYFACEESA-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/h1-9,17-19,23H,10-13H2/t17-,18+,19?/m1/s1.
What are the key properties of (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione?
(5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione has a molecular weight of 363.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione is sourced from PubChem (CID 91167773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).