5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile

C18H19N3O4 — CID 70917538

IUPAC5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C[C@H](O)[C@@]3(C)O2)cnc(C#N)c1C
InChIInChI=1S/C18H19N3O4/c1-8-9(2)11(7-20-10(8)6-19)21-15(23)13-14(16(21)24)18(4)12(22)5-17(13,3)25-18/h7,12-14,22H,5H2,1-4H3/t12-,13+,14-,17?,18+/m0/s1
InChIKeyFOYKSVCGTLZRBO-DGYCUNQMSA-N
MW341.37 g/mol
LogP0.99
Rot. Bonds1

About 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile

5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile (PubChem CID 70917538) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile
PubChem CID70917538
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C[C@H](O)[C@@]3(C)O2)cnc(C#N)c1C
InChIInChI=1S/C18H19N3O4/c1-8-9(2)11(7-20-10(8)6-19)21-15(23)13-14(16(21)24)18(4)12(22)5-17(13,3)25-18/h7,12-14,22H,5H2,1-4H3/t12-,13+,14-,17?,18+/m0/s1
InChIKeyFOYKSVCGTLZRBO-DGYCUNQMSA-N
XLogP0.99
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile?
The IUPAC name of 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile (CID 70917538) is 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile is Cc1c(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C[C@H](O)[C@@]3(C)O2)cnc(C#N)c1C.
What is the InChIKey of 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile?
The InChIKey is FOYKSVCGTLZRBO-DGYCUNQMSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-8-9(2)11(7-20-10(8)6-19)21-15(23)13-14(16(21)24)18(4)12(22)5-17(13,3)25-18/h7,12-14,22H,5H2,1-4H3/t12-,13+,14-,17?,18+/m0/s1.
What are the key properties of 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile?
5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4S,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3,4-dimethylpyridine-2-carbonitrile is sourced from PubChem (CID 70917538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).