1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone

C21H23NO6 — CID 51568046

IUPAC1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
SMILESCOc1cc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)ccc1O
InChIInChI=1S/C21H23NO6/c1-22-7-6-13-9-18-20(28-11-27-18)21(26-3)19(13)14(22)10-16(24)12-4-5-15(23)17(8-12)25-2/h4-5,8-9,14,23H,6-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyWBCLOTMXMSFNKH-AWEZNQCLSA-N
MW385.42 g/mol
LogP2.94
Rot. Bonds5

About 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone

1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone (PubChem CID 51568046) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
PubChem CID51568046
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
SMILESCOc1cc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)ccc1O
InChIInChI=1S/C21H23NO6/c1-22-7-6-13-9-18-20(28-11-27-18)21(26-3)19(13)14(22)10-16(24)12-4-5-15(23)17(8-12)25-2/h4-5,8-9,14,23H,6-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyWBCLOTMXMSFNKH-AWEZNQCLSA-N
XLogP2.94
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3821454
N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide
CID 163176210
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one
CID 59565114
6-hydroxy-5-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 3567140
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide
CID 52993880
1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3334786
2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol
CID 3343202
(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine
CID 99086485
N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-ylidene]hydroxylamine
CID 3751703

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone (CID 51568046) is 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone is COc1cc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone?
The InChIKey is WBCLOTMXMSFNKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO6/c1-22-7-6-13-9-18-20(28-11-27-18)21(26-3)19(13)14(22)10-16(24)12-4-5-15(23)17(8-12)25-2/h4-5,8-9,14,23H,6-7,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone?
1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone has a molecular weight of 385.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone is sourced from PubChem (CID 51568046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).