2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C16H23N3O4 — CID 143423578

IUPAC2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)OCCN1CCNCC1
InChIInChI=1S/C16H23N3O4/c20-14(23-10-9-18-7-5-17-6-8-18)11-19-15(21)12-3-1-2-4-13(12)16(19)22/h1-2,12-13,17H,3-11H2
InChIKeyBYJPCDLOBNOLSC-UHFFFAOYSA-N
MW321.38 g/mol
LogP-0.61
Rot. Bonds5

About 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 143423578) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID143423578
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)OCCN1CCNCC1
InChIInChI=1S/C16H23N3O4/c20-14(23-10-9-18-7-5-17-6-8-18)11-19-15(21)12-3-1-2-4-13(12)16(19)22/h1-2,12-13,17H,3-11H2
InChIKeyBYJPCDLOBNOLSC-UHFFFAOYSA-N
XLogP-0.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 143423578) is 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is O=C(CN1C(=O)C2CC=CCC2C1=O)OCCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is BYJPCDLOBNOLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c20-14(23-10-9-18-7-5-17-6-8-18)11-19-15(21)12-3-1-2-4-13(12)16(19)22/h1-2,12-13,17H,3-11H2.
What are the key properties of 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 321.38 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 143423578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).