(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one

C28H31NO6 — CID 10552604

IUPAC(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC(=O)N2[C@H](CO)c2ccccc2)cc1OC
InChIInChI=1S/C28H31NO6/c1-32-24-11-10-18(13-25(24)33-2)12-22-21-16-27(35-4)26(34-3)14-20(21)15-28(31)29(22)23(17-30)19-8-6-5-7-9-19/h5-11,13-14,16,22-23,30H,12,15,17H2,1-4H3/t22-,23+/m0/s1
InChIKeyKADHVDSALFDEIH-XZOQPEGZSA-N
MW477.56 g/mol
LogP4.12
Rot. Bonds9

About (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 10552604) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
PubChem CID10552604
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC(=O)N2[C@H](CO)c2ccccc2)cc1OC
InChIInChI=1S/C28H31NO6/c1-32-24-11-10-18(13-25(24)33-2)12-22-21-16-27(35-4)26(34-3)14-20(21)15-28(31)29(22)23(17-30)19-8-6-5-7-9-19/h5-11,13-14,16,22-23,30H,12,15,17H2,1-4H3/t22-,23+/m0/s1
InChIKeyKADHVDSALFDEIH-XZOQPEGZSA-N
XLogP4.12
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
CID 46918620
(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol
CID 71625811
4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13184641
2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide
CID 139968420
3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide
CID 173079607
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
benzyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 68720326
2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
CID 89298283
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide
CID 71663113
2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
CID 58689836
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one (CID 10552604) is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one is COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC(=O)N2[C@H](CO)c2ccccc2)cc1OC.
What is the InChIKey of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is KADHVDSALFDEIH-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H31NO6/c1-32-24-11-10-18(13-25(24)33-2)12-22-21-16-27(35-4)26(34-3)14-20(21)15-28(31)29(22)23(17-30)19-8-6-5-7-9-19/h5-11,13-14,16,22-23,30H,12,15,17H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 477.56 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 10552604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).