1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol

C18H15NO4 — CID 162861312

IUPAC1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol
SMILESCOc1cc2ccnc(Cc3cccc4c3OCO4)c2cc1O
InChIInChI=1S/C18H15NO4/c1-21-17-8-11-5-6-19-14(13(11)9-15(17)20)7-12-3-2-4-16-18(12)23-10-22-16/h2-6,8-9,20H,7,10H2,1H3
InChIKeyIQBQYRFFBFAWMO-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.27
Rot. Bonds3

About 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol

1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol (PubChem CID 162861312) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol
PubChem CID162861312
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol
SMILESCOc1cc2ccnc(Cc3cccc4c3OCO4)c2cc1O
InChIInChI=1S/C18H15NO4/c1-21-17-8-11-5-6-19-14(13(11)9-15(17)20)7-12-3-2-4-16-18(12)23-10-22-16/h2-6,8-9,20H,7,10H2,1H3
InChIKeyIQBQYRFFBFAWMO-UHFFFAOYSA-N
XLogP3.27
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol?
The IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol (CID 162861312) is 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol?
The canonical SMILES for 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol is COc1cc2ccnc(Cc3cccc4c3OCO4)c2cc1O.
What is the InChIKey of 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol?
The InChIKey is IQBQYRFFBFAWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-21-17-8-11-5-6-19-14(13(11)9-15(17)20)7-12-3-2-4-16-18(12)23-10-22-16/h2-6,8-9,20H,7,10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol?
1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol has a molecular weight of 309.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol is sourced from PubChem (CID 162861312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).