1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol

C22H29NO4 — CID 4653391

IUPAC1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol
SMILESCOc1c2c(cc3c1C(C#CC(C)(O)CCC=C(C)C)N(C)CC3)OCO2
InChIInChI=1S/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3
InChIKeyPUGTZMPAXSKRFM-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.45
Rot. Bonds4

About 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol

1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol (PubChem CID 4653391) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol.

Molecular Properties

Compound Name1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol
PubChem CID4653391
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol
SMILESCOc1c2c(cc3c1C(C#CC(C)(O)CCC=C(C)C)N(C)CC3)OCO2
InChIInChI=1S/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3
InChIKeyPUGTZMPAXSKRFM-UHFFFAOYSA-N
XLogP3.45
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol?
The IUPAC name of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol (CID 4653391) is 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol.
What is the SMILES notation for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol?
The canonical SMILES for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol is COc1c2c(cc3c1C(C#CC(C)(O)CCC=C(C)C)N(C)CC3)OCO2.
What is the InChIKey of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol?
The InChIKey is PUGTZMPAXSKRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3.
What are the key properties of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol?
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol has a molecular weight of 371.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol is sourced from PubChem (CID 4653391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).