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

C20H17N3O3 — CID 91130030

IUPAC2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ncc(-n2c(O)c3c(c2O)C2(C)CCC3(C)O2)c2ccccc12
InChIInChI=1S/C20H17N3O3/c1-19-8-9-20(2,26-19)15-14(19)17(24)23(18(15)25)13-10-22-16(21-3)12-7-5-4-6-11(12)13/h4-7,10,24-25H,8-9H2,1-2H3
InChIKeyRWEDACKIABPPMP-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.24
Rot. Bonds1

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

2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 91130030) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID91130030
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ncc(-n2c(O)c3c(c2O)C2(C)CCC3(C)O2)c2ccccc12
InChIInChI=1S/C20H17N3O3/c1-19-8-9-20(2,26-19)15-14(19)17(24)23(18(15)25)13-10-22-16(21-3)12-7-5-4-6-11(12)13/h4-7,10,24-25H,8-9H2,1-2H3
InChIKeyRWEDACKIABPPMP-UHFFFAOYSA-N
XLogP4.24
TPSA71.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90766987
(5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90769439
(5S)-2-(5-fluoro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91530504
(5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90699173
5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 90719716
(4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90751068
(4S,7R)-2-imidazo[1,2-a]pyridin-6-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90795341
4,7-Dimethyl-2-(2-methyl-3-pyridinyl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90809756
4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile
CID 90917351
5-(1,3-Dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile
CID 90926631
5-(1,3-Dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile
CID 90942972
2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
CID 90944476

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 91130030) is 2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ncc(-n2c(O)c3c(c2O)C2(C)CCC3(C)O2)c2ccccc12.
What is the InChIKey of 2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is RWEDACKIABPPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-19-8-9-20(2,26-19)15-14(19)17(24)23(18(15)25)13-10-22-16(21-3)12-7-5-4-6-11(12)13/h4-7,10,24-25H,8-9H2,1-2H3.
What are the key properties of 2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 347.37 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91130030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).