(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide

C19H22N2O5 — CID 27519445

IUPAC(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@H]3O2)c1
InChIInChI=1S/C19H22N2O5/c1-9-6-10(2)8-12(7-9)25-11(3)17(22)20-21-18(23)15-13-4-5-14(26-13)16(15)19(21)24/h6-8,11,13-16H,4-5H2,1-3H3,(H,20,22)/t11-,13-,14+,15+,16-/m0/s1
InChIKeyUGBGUAQVWHZEJX-GZFHQYITSA-N
MW358.39 g/mol
LogP1.26
Rot. Bonds4

About (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide

(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide (PubChem CID 27519445) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
PubChem CID27519445
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@H]3O2)c1
InChIInChI=1S/C19H22N2O5/c1-9-6-10(2)8-12(7-9)25-11(3)17(22)20-21-18(23)15-13-4-5-14(26-13)16(15)19(21)24/h6-8,11,13-16H,4-5H2,1-3H3,(H,20,22)/t11-,13-,14+,15+,16-/m0/s1
InChIKeyUGBGUAQVWHZEJX-GZFHQYITSA-N
XLogP1.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide with MolForge

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Related Compounds

(2S)-N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 98333226
(2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide
CID 98230181
(2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide
CID 27519450
(2R)-N-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methylphenoxy)propanamide
CID 98332438
(2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide
CID 40648820
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289459
(2R)-2-(3,4-dimethylphenoxy)-N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289460
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289457
(2S)-2-(3,5-dimethylphenoxy)-N-(1-methylpiperidin-4-yl)propanamide
CID 95712606
2-(3,5-dimethylphenoxy)propanehydrazide
CID 2758585
(2R)-2-(3,5-dimethylphenoxy)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100569884
(2S)-2-(3,5-dimethylphenoxy)-N-(2-methylpropyl)propanamide
CID 9181944

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide (CID 27519445) is (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide is Cc1cc(C)cc(O[C@@H](C)C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@H]3O2)c1.
What is the InChIKey of (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide?
The InChIKey is UGBGUAQVWHZEJX-GZFHQYITSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-9-6-10(2)8-12(7-9)25-11(3)17(22)20-21-18(23)15-13-4-5-14(26-13)16(15)19(21)24/h6-8,11,13-16H,4-5H2,1-3H3,(H,20,22)/t11-,13-,14+,15+,16-/m0/s1.
What are the key properties of (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide?
(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide has a molecular weight of 358.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide is sourced from PubChem (CID 27519445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).