5,6,8-trimethoxyisoquinoline

C12H13NO3 — CID 15715766

IUPAC5,6,8-trimethoxyisoquinoline
SMILESCOc1cc(OC)c2cnccc2c1OC
InChIInChI=1S/C12H13NO3/c1-14-10-6-11(15-2)12(16-3)8-4-5-13-7-9(8)10/h4-7H,1-3H3
InChIKeySWSFMQVEIQYSAD-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.26
Rot. Bonds3

About 5,6,8-trimethoxyisoquinoline

5,6,8-trimethoxyisoquinoline (PubChem CID 15715766) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5,6,8-trimethoxyisoquinoline.

Molecular Properties

Compound Name5,6,8-trimethoxyisoquinoline
PubChem CID15715766
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name5,6,8-trimethoxyisoquinoline
SMILESCOc1cc(OC)c2cnccc2c1OC
InChIInChI=1S/C12H13NO3/c1-14-10-6-11(15-2)12(16-3)8-4-5-13-7-9(8)10/h4-7H,1-3H3
InChIKeySWSFMQVEIQYSAD-UHFFFAOYSA-N
XLogP2.26
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6,8-trimethoxyisoquinoline?
The IUPAC name of 5,6,8-trimethoxyisoquinoline (CID 15715766) is 5,6,8-trimethoxyisoquinoline.
What is the SMILES notation for 5,6,8-trimethoxyisoquinoline?
The canonical SMILES for 5,6,8-trimethoxyisoquinoline is COc1cc(OC)c2cnccc2c1OC.
What is the InChIKey of 5,6,8-trimethoxyisoquinoline?
The InChIKey is SWSFMQVEIQYSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-14-10-6-11(15-2)12(16-3)8-4-5-13-7-9(8)10/h4-7H,1-3H3.
What are the key properties of 5,6,8-trimethoxyisoquinoline?
5,6,8-trimethoxyisoquinoline has a molecular weight of 219.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trimethoxyisoquinoline is sourced from PubChem (CID 15715766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).