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

C19H18N2O3 — CID 90751068

IUPAC(4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cccc3cnccc23)c1O
InChIInChI=1S/C19H18N2O3/c1-18-7-8-19(2,24-18)15-14(18)16(22)21(17(15)23)13-5-3-4-11-10-20-9-6-12(11)13/h3-6,9-10,22-23H,7-8H2,1-2H3/t18-,19+
InChIKeyDAIOROZDOMKNFT-KDURUIRLSA-N
MW322.36 g/mol
LogP3.69
Rot. Bonds1

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

(4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90751068) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90751068
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cccc3cnccc23)c1O
InChIInChI=1S/C19H18N2O3/c1-18-7-8-19(2,24-18)15-14(18)16(22)21(17(15)23)13-5-3-4-11-10-20-9-6-12(11)13/h3-6,9-10,22-23H,7-8H2,1-2H3/t18-,19+
InChIKeyDAIOROZDOMKNFT-KDURUIRLSA-N
XLogP3.69
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol with MolForge

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Related Compounds

(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90766987
(4R,7S)-2-(5-fluoronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90936642
5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91285169
2-(5-Fluoronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91337393
5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 90719716
(4S,7R)-7-methyl-2-naphthalen-2-yl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
CID 90732209
4-[1,3-Dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90792679
4,7-Dimethyl-2-(2-methyl-3-pyridinyl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90809756
5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90819471
4-(2-Hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90828804
(4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90837817
5-[4-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90877756

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90751068) is (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cccc3cnccc23)c1O.
What is the InChIKey of (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is DAIOROZDOMKNFT-KDURUIRLSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-18-7-8-19(2,24-18)15-14(18)16(22)21(17(15)23)13-5-3-4-11-10-20-9-6-12(11)13/h3-6,9-10,22-23H,7-8H2,1-2H3/t18-,19+.
What are the key properties of (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 322.36 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90751068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).