(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one

C18H19NO3 — CID 139206283

IUPAC(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2[C@@H](O)[C@H]1c1ccccc1
InChIInChI=1S/C18H19NO3/c1-22-12-11-19-16(13-7-3-2-4-8-13)17(20)14-9-5-6-10-15(14)18(19)21/h2-10,16-17,20H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyWANWQLVJEILSME-IAGOWNOFSA-N
MW297.35 g/mol
LogP2.56
Rot. Bonds4

About (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one

(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one (PubChem CID 139206283) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
PubChem CID139206283
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2[C@@H](O)[C@H]1c1ccccc1
InChIInChI=1S/C18H19NO3/c1-22-12-11-19-16(13-7-3-2-4-8-13)17(20)14-9-5-6-10-15(14)18(19)21/h2-10,16-17,20H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyWANWQLVJEILSME-IAGOWNOFSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020434
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
2-(2-methoxyethyl)-N-methyl-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46113319
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 42883093
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93135594
3-(furan-2-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 67367223
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
CID 134869149
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020505

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one (CID 139206283) is (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one is COCCN1C(=O)c2ccccc2[C@@H](O)[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is WANWQLVJEILSME-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H19NO3/c1-22-12-11-19-16(13-7-3-2-4-8-13)17(20)14-9-5-6-10-15(14)18(19)21/h2-10,16-17,20H,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one?
(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 297.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 139206283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).