5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol

C21H25NO6 — CID 162860950

IUPAC5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
SMILESCOc1ccc(CC2c3c(cc4c(c3O)OCO4)CCN2C)c(CO)c1OC
InChIInChI=1S/C21H25NO6/c1-22-7-6-13-9-17-21(28-11-27-17)19(24)18(13)15(22)8-12-4-5-16(25-2)20(26-3)14(12)10-23/h4-5,9,15,23-24H,6-8,10-11H2,1-3H3
InChIKeyRFBYWNZQDSXRGS-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.40
Rot. Bonds5

About 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol

5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol (PubChem CID 162860950) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol.

Molecular Properties

Compound Name5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
PubChem CID162860950
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
SMILESCOc1ccc(CC2c3c(cc4c(c3O)OCO4)CCN2C)c(CO)c1OC
InChIInChI=1S/C21H25NO6/c1-22-7-6-13-9-17-21(28-11-27-17)19(24)18(13)15(22)8-12-4-5-16(25-2)20(26-3)14(12)10-23/h4-5,9,15,23-24H,6-8,10-11H2,1-3H3
InChIKeyRFBYWNZQDSXRGS-UHFFFAOYSA-N
XLogP2.40
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[2,3-dimethoxy-6-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenyl]methanol
CID 4235574
(5S)-5-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
CID 15690614
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-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
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
17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
CID 9276
[6-[(S)-acetyloxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxyphenyl]methyl acetate
CID 15720257
(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 25425907
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-3,21-diol
CID 121478775
[(1R)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-16-yl]methanol
CID 163069602
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol?
The IUPAC name of 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol (CID 162860950) is 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol.
What is the SMILES notation for 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol?
The canonical SMILES for 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol is COc1ccc(CC2c3c(cc4c(c3O)OCO4)CCN2C)c(CO)c1OC.
What is the InChIKey of 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol?
The InChIKey is RFBYWNZQDSXRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-22-7-6-13-9-17-21(28-11-27-17)19(24)18(13)15(22)8-12-4-5-16(25-2)20(26-3)14(12)10-23/h4-5,9,15,23-24H,6-8,10-11H2,1-3H3.
What are the key properties of 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol?
5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol has a molecular weight of 387.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(hydroxymethyl)-3,4-dimethoxyphenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol is sourced from PubChem (CID 162860950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).