(1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one

C25H31NO6 — CID 46918620

IUPAC(1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@H](CCC1OCCCO1)N([C@@H](CO)c1ccccc1)C(=O)C2
InChIInChI=1S/C25H31NO6/c1-29-22-13-18-14-24(28)26(21(16-27)17-7-4-3-5-8-17)20(19(18)15-23(22)30-2)9-10-25-31-11-6-12-32-25/h3-5,7-8,13,15,20-21,25,27H,6,9-12,14,16H2,1-2H3/t20-,21-/m0/s1
InChIKeyCWYQCVJTUKIHPE-SFTDATJTSA-N
MW441.52 g/mol
LogP3.41
Rot. Bonds8

About (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one

(1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 46918620) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
PubChem CID46918620
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@H](CCC1OCCCO1)N([C@@H](CO)c1ccccc1)C(=O)C2
InChIInChI=1S/C25H31NO6/c1-29-22-13-18-14-24(28)26(21(16-27)17-7-4-3-5-8-17)20(19(18)15-23(22)30-2)9-10-25-31-11-6-12-32-25/h3-5,7-8,13,15,20-21,25,27H,6,9-12,14,16H2,1-2H3/t20-,21-/m0/s1
InChIKeyCWYQCVJTUKIHPE-SFTDATJTSA-N
XLogP3.41
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one with MolForge

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Related Compounds

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
CID 10552604
3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 11530069
(1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one
CID 122385739
(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol
CID 71625811
2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one
CID 10719477
(2R)-2-[(2S,6S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanol
CID 10734278
2-[2-(2-methoxyphenyl)sulfonylethyl]-1,3-dioxane
CID 66474370
(3R)-2-[(1R)-2-hydroxy-1-phenylethyl]-3-propyl-3H-isoindol-1-one
CID 11312471
[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxolan-2-yl)methanone
CID 43948836
2-[2-(2,6-dimethoxyphenoxy)ethyl]-1,3-dioxane
CID 66473547
2-(3,4-dimethoxyphenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51179547
N-[2-(1,3-dioxan-2-yl)ethyl]-2-methoxy-N-methylaniline
CID 66472307

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (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) is (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC)[C@H](CCC1OCCCO1)N([C@@H](CO)c1ccccc1)C(=O)C2.
What is the InChIKey of (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is CWYQCVJTUKIHPE-SFTDATJTSA-N. The full InChI is InChI=1S/C25H31NO6/c1-29-22-13-18-14-24(28)26(21(16-27)17-7-4-3-5-8-17)20(19(18)15-23(22)30-2)9-10-25-31-11-6-12-32-25/h3-5,7-8,13,15,20-21,25,27H,6,9-12,14,16H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 441.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 46918620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).