[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C26H29N3O5 — CID 4783211

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H29N3O5/c1-18(2)16-22(29-24(31)20-10-6-7-11-21(20)25(29)32)26(33)34-17-23(30)28-14-12-27(13-15-28)19-8-4-3-5-9-19/h3-11,18,22H,12-17H2,1-2H3
InChIKeyCIVVTNACPGHRKE-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.59
Rot. Bonds7

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 4783211) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID4783211
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H29N3O5/c1-18(2)16-22(29-24(31)20-10-6-7-11-21(20)25(29)32)26(33)34-17-23(30)28-14-12-27(13-15-28)19-8-4-3-5-9-19/h3-11,18,22H,12-17H2,1-2H3
InChIKeyCIVVTNACPGHRKE-UHFFFAOYSA-N
XLogP2.59
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 4783211) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is CIVVTNACPGHRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-18(2)16-22(29-24(31)20-10-6-7-11-21(20)25(29)32)26(33)34-17-23(30)28-14-12-27(13-15-28)19-8-4-3-5-9-19/h3-11,18,22H,12-17H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 463.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 4783211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).