2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H25N3O3 — CID 2999491

IUPAC2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H25N3O3/c1-15(24-20(26)17-9-5-6-10-18(17)21(24)27)19(25)23-13-11-22(12-14-23)16-7-3-2-4-8-16/h2-8,15,17-18H,9-14H2,1H3
InChIKeyLHGXJXHMCYFVTM-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.67
Rot. Bonds3

About 2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2999491) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2999491
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H25N3O3/c1-15(24-20(26)17-9-5-6-10-18(17)21(24)27)19(25)23-13-11-22(12-14-23)16-7-3-2-4-8-16/h2-8,15,17-18H,9-14H2,1H3
InChIKeyLHGXJXHMCYFVTM-UHFFFAOYSA-N
XLogP1.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2999491) is 2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LHGXJXHMCYFVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15(24-20(26)17-9-5-6-10-18(17)21(24)27)19(25)23-13-11-22(12-14-23)16-7-3-2-4-8-16/h2-8,15,17-18H,9-14H2,1H3.
What are the key properties of 2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 367.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2999491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).