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

C22H21NO4 — CID 87710461

IUPAC(3E,5R)-3-[hydroxy-[(3S)-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)[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/h1-9,17-18,23-24H,10-13H2/b20-19+/t17-,18+/m0/s1
InChIKeyUGUVABDSUPQIQK-LFGCOOLASA-N
MW363.41 g/mol
LogP2.64
Rot. Bonds4

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

(3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 87710461) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID87710461
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(3E,5R)-3-[hydroxy-[(3S)-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)[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/h1-9,17-18,23-24H,10-13H2/b20-19+/t17-,18+/m0/s1
InChIKeyUGUVABDSUPQIQK-LFGCOOLASA-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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Related Compounds

Benzyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 20426999
2-Phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid
CID 23188698
tert-butyl (1S)-1-[[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69135196
3-[Hydroxy(piperidin-2-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69135215
(5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69135217
(5S)-3-[hydroxy(piperidin-2-yl)methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69135219
3-(2-Amino-1-hydroxy-3-phenylpropylidene)-5-(2-phenylethyl)oxolane-2,4-dione
CID 69135224
(5R)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69135227
(5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69135229
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

Frequently Asked Questions

What is the IUPAC name of (3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of (3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione (CID 87710461) is (3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for (3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for (3E,5R)-3-[hydroxy-[(3S)-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)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is UGUVABDSUPQIQK-LFGCOOLASA-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/b20-19+/t17-,18+/m0/s1.
What are the key properties of (3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
(3E,5R)-3-[hydroxy-[(3S)-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 (3E,5R)-3-[hydroxy-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 87710461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).