(3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one

C18H19NO4 — CID 134961895

IUPAC(3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc2c1C(=O)N(OC)[C@H](O)[C@H]2Cc1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-15-10-6-9-13-14(11-12-7-4-3-5-8-12)17(20)19(23-2)18(21)16(13)15/h3-10,14,17,20H,11H2,1-2H3/t14-,17+/m0/s1
InChIKeyWHKPBSWOLXGPBJ-WMLDXEAASA-N
MW313.35 g/mol
LogP2.36
Rot. Bonds4

About (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one

(3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 134961895) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one
PubChem CID134961895
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc2c1C(=O)N(OC)[C@H](O)[C@H]2Cc1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-15-10-6-9-13-14(11-12-7-4-3-5-8-12)17(20)19(23-2)18(21)16(13)15/h3-10,14,17,20H,11H2,1-2H3/t14-,17+/m0/s1
InChIKeyWHKPBSWOLXGPBJ-WMLDXEAASA-N
XLogP2.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-7-methoxy-2-methyl-3H-isoindol-1-one
CID 820535
4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
CID 71589841
3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 150666974
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448248
3-hydroxy-2-methoxy-3H-isoindol-1-one
CID 123451944
4-methoxy-2-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448244
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
4-methoxy-3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid
CID 68827987
methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate
CID 56850624
1-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 72942489
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677338

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one (CID 134961895) is (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one is COc1cccc2c1C(=O)N(OC)[C@H](O)[C@H]2Cc1ccccc1.
What is the InChIKey of (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is WHKPBSWOLXGPBJ-WMLDXEAASA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-15-10-6-9-13-14(11-12-7-4-3-5-8-12)17(20)19(23-2)18(21)16(13)15/h3-10,14,17,20H,11H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one?
(3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 313.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 134961895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).