(3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C20H24N4O6 — CID 139061555

IUPAC(3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESNCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.NCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/2C10H12N2O3/c2*11-3-4-12-9(13)7-5-1-2-6(15-5)8(7)10(12)14/h2*1-2,5-8H,3-4,11H2/t2*5-,6+,7-,8+
InChIKeyYLOHWPDPSPFAIH-ATJSHDSKSA-N
MW416.43 g/mol
LogP-2.23
Rot. Bonds4

About (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 139061555) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID139061555
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name(3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESNCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.NCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/2C10H12N2O3/c2*11-3-4-12-9(13)7-5-1-2-6(15-5)8(7)10(12)14/h2*1-2,5-8H,3-4,11H2/t2*5-,6+,7-,8+
InChIKeyYLOHWPDPSPFAIH-ATJSHDSKSA-N
XLogP-2.23
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 139061555) is (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is NCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.NCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YLOHWPDPSPFAIH-ATJSHDSKSA-N. The full InChI is InChI=1S/2C10H12N2O3/c2*11-3-4-12-9(13)7-5-1-2-6(15-5)8(7)10(12)14/h2*1-2,5-8H,3-4,11H2/t2*5-,6+,7-,8+.
What are the key properties of (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 416.43 g/mol, XLogP of -2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 139061555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).