5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

C21H20ClN7O4 — CID 172611170

IUPAC5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCN(c5ccc(Cl)nn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H20ClN7O4/c22-16-3-4-17(25-24-16)27-9-7-26(8-10-27)12-13-1-2-14-15(11-13)20(32)29(19(14)31)28-6-5-18(30)23-21(28)33/h1-4,11H,5-10,12H2,(H,23,30,33)
InChIKeyHADWEWJTEPCGIK-UHFFFAOYSA-N
MW469.89 g/mol
LogP0.91
Rot. Bonds4

About 5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (PubChem CID 172611170) has the molecular formula C21H20ClN7O4 and a molecular weight of 469.89 g/mol. Its IUPAC name is 5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
PubChem CID172611170
Molecular FormulaC21H20ClN7O4
Molecular Weight469.89 g/mol
Exact Mass469.13
IUPAC Name5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCN(c5ccc(Cl)nn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H20ClN7O4/c22-16-3-4-17(25-24-16)27-9-7-26(8-10-27)12-13-1-2-14-15(11-13)20(32)29(19(14)31)28-6-5-18(30)23-21(28)33/h1-4,11H,5-10,12H2,(H,23,30,33)
InChIKeyHADWEWJTEPCGIK-UHFFFAOYSA-N
XLogP0.91
TPSA119.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 172611076
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
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 172611126
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione
CID 172610462
5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611051
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-thiophen-3-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172610964
5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172610714
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611254
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611042
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611125
1-[6-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611352
1-[6-[[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610943

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (CID 172611170) is 5-[[4-(6-chloropyridazin-3-yl)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-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is O=C1CCN(N2C(=O)c3ccc(CN4CCN(c5ccc(Cl)nn5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The InChIKey is HADWEWJTEPCGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O4/c22-16-3-4-17(25-24-16)27-9-7-26(8-10-27)12-13-1-2-14-15(11-13)20(32)29(19(14)31)28-6-5-18(30)23-21(28)33/h1-4,11H,5-10,12H2,(H,23,30,33).
What are the key properties of 5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione has a molecular weight of 469.89 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 172611170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).