5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile

C17H17N3O3 — CID 90942972

IUPAC5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile
SMILESCc1cc(-n2c(O)c3c(c2O)C2(C)CCC3(C)O2)cnc1C#N
InChIInChI=1S/C17H17N3O3/c1-9-6-10(8-19-11(9)7-18)20-14(21)12-13(15(20)22)17(3)5-4-16(12,2)23-17/h6,8,21-22H,4-5H2,1-3H3
InChIKeyHBJLXSKURKVMAP-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.72
Rot. Bonds1

About 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile

5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile (PubChem CID 90942972) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile
PubChem CID90942972
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile
SMILESCc1cc(-n2c(O)c3c(c2O)C2(C)CCC3(C)O2)cnc1C#N
InChIInChI=1S/C17H17N3O3/c1-9-6-10(8-19-11(9)7-18)20-14(21)12-13(15(20)22)17(3)5-4-16(12,2)23-17/h6,8,21-22H,4-5H2,1-3H3
InChIKeyHBJLXSKURKVMAP-UHFFFAOYSA-N
XLogP2.72
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide
CID 90770038
N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90801904
3-(trifluoromethyl)-5-[(4R,5R,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 90840664
5-[(4S,5S,7S)-1,3-dihydroxy-5-methoxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 90886345
[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate
CID 90894921
5-[(4R,5S,7R)-1,3-dihydroxy-5-methoxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 90909836
5-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91111821
5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91151385
5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91187989
5-[(4S,5S,7S)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91303414
3-(trifluoromethyl)-5-[(5R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 91364918
3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 91395736

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile (CID 90942972) is 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile is Cc1cc(-n2c(O)c3c(c2O)C2(C)CCC3(C)O2)cnc1C#N.
What is the InChIKey of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile?
The InChIKey is HBJLXSKURKVMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-9-6-10(8-19-11(9)7-18)20-14(21)12-13(15(20)22)17(3)5-4-16(12,2)23-17/h6,8,21-22H,4-5H2,1-3H3.
What are the key properties of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile?
5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile has a molecular weight of 311.34 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 90942972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).