3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H26N6O3 — CID 167722222

IUPAC3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4ccnc(N5CCNCC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H26N6O3/c30-20-5-4-18(22(31)27-20)29-14-16-3-1-2-15(21(16)23(29)32)13-26-17-6-7-25-19(12-17)28-10-8-24-9-11-28/h1-3,6-7,12,18,24H,4-5,8-11,13-14H2,(H,25,26)(H,27,30,31)
InChIKeyATSLLSTXEXNCEM-UHFFFAOYSA-N
MW434.50 g/mol
LogP0.86
Rot. Bonds5

About 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722222) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167722222
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4ccnc(N5CCNCC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H26N6O3/c30-20-5-4-18(22(31)27-20)29-14-16-3-1-2-15(21(16)23(29)32)13-26-17-6-7-25-19(12-17)28-10-8-24-9-11-28/h1-3,6-7,12,18,24H,4-5,8-11,13-14H2,(H,25,26)(H,27,30,31)
InChIKeyATSLLSTXEXNCEM-UHFFFAOYSA-N
XLogP0.86
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[3-oxo-4-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731198
3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734187
3-[3-oxo-4-[(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731557
3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734177
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741038
3-[3-oxo-4-[[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738088
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717012
3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714798
3-[7-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742587
3-[3-oxo-4-[[(3-pyridin-2-ylazetidin-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716573

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722222) is 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNc4ccnc(N5CCNCC5)c4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ATSLLSTXEXNCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c30-20-5-4-18(22(31)27-20)29-14-16-3-1-2-15(21(16)23(29)32)13-26-17-6-7-25-19(12-17)28-10-8-24-9-11-28/h1-3,6-7,12,18,24H,4-5,8-11,13-14H2,(H,25,26)(H,27,30,31).
What are the key properties of 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 434.50 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).