2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid

C19H22N4O6 — CID 177116091

IUPAC2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cccc3c2OCC(=O)N3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C19H22N4O6/c24-15-5-4-14(19(28)20-15)23-13-3-1-2-12(18(13)29-11-16(23)25)22-8-6-21(7-9-22)10-17(26)27/h1-3,14H,4-11H2,(H,26,27)(H,20,24,28)
InChIKeyQRQOWXOJTSZVQH-UHFFFAOYSA-N
MW402.41 g/mol
LogP-0.58
Rot. Bonds4

About 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid

2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid (PubChem CID 177116091) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid
PubChem CID177116091
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cccc3c2OCC(=O)N3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C19H22N4O6/c24-15-5-4-14(19(28)20-15)23-13-3-1-2-12(18(13)29-11-16(23)25)22-8-6-21(7-9-22)10-17(26)27/h1-3,14H,4-11H2,(H,26,27)(H,20,24,28)
InChIKeyQRQOWXOJTSZVQH-UHFFFAOYSA-N
XLogP-0.58
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

3-(3-oxo-8-phenyl-1,4-benzoxazin-4-yl)piperidine-2,6-dione
CID 170614983
2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]acetic acid
CID 167163973
2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 146485105
2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]acetic acid
CID 165371024
4-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428474
4-[4-(cyclohexylmethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177190859
4-[4-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167462616
tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
CID 172604882
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-N-ethylpropanamide
CID 167088560
2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 175971460
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate
CID 170733148
2-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
CID 155677813

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid (CID 177116091) is 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2cccc3c2OCC(=O)N3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid?
The InChIKey is QRQOWXOJTSZVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6/c24-15-5-4-14(19(28)20-15)23-13-3-1-2-12(18(13)29-11-16(23)25)22-8-6-21(7-9-22)10-17(26)27/h1-3,14H,4-11H2,(H,26,27)(H,20,24,28).
What are the key properties of 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid?
2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid has a molecular weight of 402.41 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 177116091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).