5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

C22H21BrN6O4 — CID 172611329

IUPAC5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCN(c5ccncc5Br)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H21BrN6O4/c23-17-12-24-5-3-18(17)27-9-7-26(8-10-27)13-14-1-2-15-16(11-14)21(32)29(20(15)31)28-6-4-19(30)25-22(28)33/h1-3,5,11-12H,4,6-10,13H2,(H,25,30,33)
InChIKeyCDPLPLRQCADGHE-UHFFFAOYSA-N
MW513.35 g/mol
LogP1.62
Rot. Bonds4

About 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (PubChem CID 172611329) has the molecular formula C22H21BrN6O4 and a molecular weight of 513.35 g/mol. Its IUPAC name is 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
PubChem CID172611329
Molecular FormulaC22H21BrN6O4
Molecular Weight513.35 g/mol
Exact Mass512.08
IUPAC Name5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCN(c5ccncc5Br)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H21BrN6O4/c23-17-12-24-5-3-18(17)27-9-7-26(8-10-27)13-14-1-2-15-16(11-14)21(32)29(20(15)31)28-6-4-19(30)25-22(28)33/h1-3,5,11-12H,4,6-10,13H2,(H,25,30,33)
InChIKeyCDPLPLRQCADGHE-UHFFFAOYSA-N
XLogP1.62
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (CID 172611329) is 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is O=C1CCN(N2C(=O)c3ccc(CN4CCN(c5ccncc5Br)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The InChIKey is CDPLPLRQCADGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O4/c23-17-12-24-5-3-18(17)27-9-7-26(8-10-27)13-14-1-2-15-16(11-14)21(32)29(20(15)31)28-6-4-19(30)25-22(28)33/h1-3,5,11-12H,4,6-10,13H2,(H,25,30,33).
What are the key properties of 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione has a molecular weight of 513.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 172611329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).