3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline

C21H19NO5 — CID 66546625

IUPAC3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline
SMILESC=CCOc1nc(-c2ccc3c(c2)OCO3)cc2ccc(OC)c(OC)c12
InChIInChI=1S/C21H19NO5/c1-4-9-25-21-19-14(6-8-17(23-2)20(19)24-3)10-15(22-21)13-5-7-16-18(11-13)27-12-26-16/h4-8,10-11H,1,9,12H2,2-3H3
InChIKeyWXHSOPQHDRDMTM-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.21
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline

3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline (PubChem CID 66546625) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline
PubChem CID66546625
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline
SMILESC=CCOc1nc(-c2ccc3c(c2)OCO3)cc2ccc(OC)c(OC)c12
InChIInChI=1S/C21H19NO5/c1-4-9-25-21-19-14(6-8-17(23-2)20(19)24-3)10-15(22-21)13-5-7-16-18(11-13)27-12-26-16/h4-8,10-11H,1,9,12H2,2-3H3
InChIKeyWXHSOPQHDRDMTM-UHFFFAOYSA-N
XLogP4.21
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline (CID 66546625) is 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline is C=CCOc1nc(-c2ccc3c(c2)OCO3)cc2ccc(OC)c(OC)c12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline?
The InChIKey is WXHSOPQHDRDMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-4-9-25-21-19-14(6-8-17(23-2)20(19)24-3)10-15(22-21)13-5-7-16-18(11-13)27-12-26-16/h4-8,10-11H,1,9,12H2,2-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline?
3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline has a molecular weight of 365.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-1-prop-2-enoxyisoquinoline is sourced from PubChem (CID 66546625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).