4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C23H20N2O4 — CID 23395035

IUPAC4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC[C@@]12C=C[C@@](CCO)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C23H20N2O4/c1-2-22-9-10-23(29-22,11-12-26)19-18(22)20(27)25(21(19)28)17-8-7-14(13-24)15-5-3-4-6-16(15)17/h3-10,18-19,26H,2,11-12H2,1H3/t18-,19+,22-,23-/m0/s1
InChIKeyHQSPWPSDHRHPQG-YDLSIGKMSA-N
MW388.42 g/mol
LogP2.69
Rot. Bonds4

About 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 23395035) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID23395035
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC[C@@]12C=C[C@@](CCO)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C23H20N2O4/c1-2-22-9-10-23(29-22,11-12-26)19-18(22)20(27)25(21(19)28)17-8-7-14(13-24)15-5-3-4-6-16(15)17/h3-10,18-19,26H,2,11-12H2,1H3/t18-,19+,22-,23-/m0/s1
InChIKeyHQSPWPSDHRHPQG-YDLSIGKMSA-N
XLogP2.69
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-Hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10135236
4-[4-(2-Hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 22283803
4-[(3aR,4R,7S,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394925
4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23395019
4-[(3aR,4R,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23395041
4-[(3aR,4R,7S,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23397917
4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23397918
4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58745992
4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58746007
4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58757281
4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 59636040
(3aR,7aS)-4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 60037381

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 23395035) is 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CC[C@@]12C=C[C@@](CCO)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is HQSPWPSDHRHPQG-YDLSIGKMSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-2-22-9-10-23(29-22,11-12-26)19-18(22)20(27)25(21(19)28)17-8-7-14(13-24)15-5-3-4-6-16(15)17/h3-10,18-19,26H,2,11-12H2,1H3/t18-,19+,22-,23-/m0/s1.
What are the key properties of 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 388.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 23395035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).