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

C18H17NO4 — CID 139190761

IUPAC(12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
SMILESCOc1ccc(OC)c2c1CCN1C(=O)c3ccccc3[C@@]21O
InChIInChI=1S/C18H17NO4/c1-22-14-7-8-15(23-2)16-12(14)9-10-19-17(20)11-5-3-4-6-13(11)18(16,19)21/h3-8,21H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyMTFONUQQGGUXIO-GOSISDBHSA-N
MW311.34 g/mol
LogP1.91
Rot. Bonds2

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

(12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one (PubChem CID 139190761) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one.

Molecular Properties

Compound Name(12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
PubChem CID139190761
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
SMILESCOc1ccc(OC)c2c1CCN1C(=O)c3ccccc3[C@@]21O
InChIInChI=1S/C18H17NO4/c1-22-14-7-8-15(23-2)16-12(14)9-10-19-17(20)11-5-3-4-6-13(11)18(16,19)21/h3-8,21H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyMTFONUQQGGUXIO-GOSISDBHSA-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 (12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one?
The IUPAC name of (12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one (CID 139190761) is (12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one.
What is the SMILES notation for (12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one?
The canonical SMILES for (12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one is COc1ccc(OC)c2c1CCN1C(=O)c3ccccc3[C@@]21O.
What is the InChIKey of (12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one?
The InChIKey is MTFONUQQGGUXIO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-14-7-8-15(23-2)16-12(14)9-10-19-17(20)11-5-3-4-6-13(11)18(16,19)21/h3-8,21H,9-10H2,1-2H3/t18-/m1/s1.
What are the key properties of (12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one?
(12bR)-12b-hydroxy-1,4-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 (12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one is sourced from PubChem (CID 139190761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).