6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one

C18H19NO4 — CID 6456492

IUPAC6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1ccc(C2NC(=O)Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C18H19NO4/c1-21-13-6-4-11(5-7-13)18-14-10-16(23-3)15(22-2)8-12(14)9-17(20)19-18/h4-8,10,18H,9H2,1-3H3,(H,19,20)
InChIKeyMHRGYCWPMZBHPM-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.47
Rot. Bonds4

About 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one

6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 6456492) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID6456492
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1ccc(C2NC(=O)Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C18H19NO4/c1-21-13-6-4-11(5-7-13)18-14-10-16(23-3)15(22-2)8-12(14)9-17(20)19-18/h4-8,10,18H,9H2,1-3H3,(H,19,20)
InChIKeyMHRGYCWPMZBHPM-UHFFFAOYSA-N
XLogP2.47
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one (CID 6456492) is 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one is COc1ccc(C2NC(=O)Cc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is MHRGYCWPMZBHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-21-13-6-4-11(5-7-13)18-14-10-16(23-3)15(22-2)8-12(14)9-17(20)19-18/h4-8,10,18H,9H2,1-3H3,(H,19,20).
What are the key properties of 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 313.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(4-methoxyphenyl)-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 6456492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).