12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one

C18H17NO4 — CID 46918658

IUPAC12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
SMILESCOc1ccc2c(c1OC)CCN1C(=O)c3ccccc3C21O
InChIInChI=1S/C18H17NO4/c1-22-15-8-7-14-11(16(15)23-2)9-10-19-17(20)12-5-3-4-6-13(12)18(14,19)21/h3-8,21H,9-10H2,1-2H3
InChIKeyODHKDHSOPMWCFO-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.91
Rot. Bonds2

About 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one

12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one (PubChem CID 46918658) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one.

Molecular Properties

Compound Name12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
PubChem CID46918658
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
SMILESCOc1ccc2c(c1OC)CCN1C(=O)c3ccccc3C21O
InChIInChI=1S/C18H17NO4/c1-22-15-8-7-14-11(16(15)23-2)9-10-19-17(20)12-5-3-4-6-13(12)18(14,19)21/h3-8,21H,9-10H2,1-2H3
InChIKeyODHKDHSOPMWCFO-UHFFFAOYSA-N
XLogP1.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one?
The IUPAC name of 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one (CID 46918658) is 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one.
What is the SMILES notation for 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one?
The canonical SMILES for 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one is COc1ccc2c(c1OC)CCN1C(=O)c3ccccc3C21O.
What is the InChIKey of 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one?
The InChIKey is ODHKDHSOPMWCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-15-8-7-14-11(16(15)23-2)9-10-19-17(20)12-5-3-4-6-13(12)18(14,19)21/h3-8,21H,9-10H2,1-2H3.
What are the key properties of 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one?
12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one has a molecular weight of 311.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12b-hydroxy-3,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one is sourced from PubChem (CID 46918658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).