2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one

C16H19NO5 — CID 72842734

IUPAC2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(CC3COCCO3)ccc2c1OC
InChIInChI=1S/C16H19NO5/c1-19-14-4-3-13-12(15(14)20-2)5-6-17(16(13)18)9-11-10-21-7-8-22-11/h3-6,11H,7-10H2,1-2H3
InChIKeyGHJNHFAIQYNVPW-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.43
Rot. Bonds4

About 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one

2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one (PubChem CID 72842734) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one
PubChem CID72842734
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(CC3COCCO3)ccc2c1OC
InChIInChI=1S/C16H19NO5/c1-19-14-4-3-13-12(15(14)20-2)5-6-17(16(13)18)9-11-10-21-7-8-22-11/h3-6,11H,7-10H2,1-2H3
InChIKeyGHJNHFAIQYNVPW-UHFFFAOYSA-N
XLogP1.43
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one (CID 72842734) is 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one is COc1ccc2c(=O)n(CC3COCCO3)ccc2c1OC.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one?
The InChIKey is GHJNHFAIQYNVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-19-14-4-3-13-12(15(14)20-2)5-6-17(16(13)18)9-11-10-21-7-8-22-11/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one?
2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one has a molecular weight of 305.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 72842734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).