5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline

C19H17NO5 — CID 110194670

IUPAC5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(cc3c1C(c1ccc4c(c1)OCO4)=NC(C)C3)OCO2
InChIInChI=1S/C19H17NO5/c1-10-5-12-7-15-18(25-9-24-15)19(21-2)16(12)17(20-10)11-3-4-13-14(6-11)23-8-22-13/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyCTIBXYIGGPGWDP-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.93
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline

5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 110194670) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID110194670
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(cc3c1C(c1ccc4c(c1)OCO4)=NC(C)C3)OCO2
InChIInChI=1S/C19H17NO5/c1-10-5-12-7-15-18(25-9-24-15)19(21-2)16(12)17(20-10)11-3-4-13-14(6-11)23-8-22-13/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyCTIBXYIGGPGWDP-UHFFFAOYSA-N
XLogP2.93
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline with MolForge

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Related Compounds

(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
CID 102424837
dimethyl (12S,13S)-3,22-dimethoxy-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene-12,13-dicarboxylate
CID 134831926
(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene
CID 162986275
[(9S,10R)-9-(hydroxymethyl)-3,4,5,19-tetramethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-10-yl]methanol
CID 10972085
(8R,9S,10S)-3,4,5,8,19-pentamethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
CID 46192500
(9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 16728078
(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 14992068
2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole
CID 70862661
4-methoxy-5-(3,4,5-trimethoxyphenyl)-8a,9-dihydro-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 14283385
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 110194670) is 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is COc1c2c(cc3c1C(c1ccc4c(c1)OCO4)=NC(C)C3)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is CTIBXYIGGPGWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-10-5-12-7-15-18(25-9-24-15)19(21-2)16(12)17(20-10)11-3-4-13-14(6-11)23-8-22-13/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 339.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-4-methoxy-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 110194670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).