(4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C19H18N2O4 — CID 91455151

IUPAC(4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(O)c3ncccc23)c1O
InChIInChI=1S/C19H18N2O4/c1-18-7-8-19(2,25-18)14-13(18)16(23)21(17(14)24)11-5-6-12(22)15-10(11)4-3-9-20-15/h3-6,9,22-24H,7-8H2,1-2H3/t18-,19+
InChIKeyPKJJNKQRZUVBRT-KDURUIRLSA-N
MW338.36 g/mol
LogP3.40
Rot. Bonds1

About (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

(4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 91455151) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID91455151
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(O)c3ncccc23)c1O
InChIInChI=1S/C19H18N2O4/c1-18-7-8-19(2,25-18)14-13(18)16(23)21(17(14)24)11-5-6-12(22)15-10(11)4-3-9-20-15/h3-6,9,22-24H,7-8H2,1-2H3/t18-,19+
InChIKeyPKJJNKQRZUVBRT-KDURUIRLSA-N
XLogP3.40
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 91455151) is (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(O)c3ncccc23)c1O.
What is the InChIKey of (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is PKJJNKQRZUVBRT-KDURUIRLSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-18-7-8-19(2,25-18)14-13(18)16(23)21(17(14)24)11-5-6-12(22)15-10(11)4-3-9-20-15/h3-6,9,22-24H,7-8H2,1-2H3/t18-,19+.
What are the key properties of (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 338.36 g/mol, XLogP of 3.40, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-2-(8-hydroxyquinolin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91455151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).