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

C23H26N6O3 — CID 167736615

IUPAC3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4cc(N5CCNCC5)ccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H26N6O3/c30-21-4-3-19(22(31)27-21)29-14-16-11-15(1-2-18(16)23(29)32)13-26-20-12-17(5-6-25-20)28-9-7-24-8-10-28/h1-2,5-6,11-12,19,24H,3-4,7-10,13-14H2,(H,25,26)(H,27,30,31)
InChIKeyOTFRNSOXMUFDBJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP0.86
Rot. Bonds5

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

3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167736615) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167736615
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4cc(N5CCNCC5)ccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H26N6O3/c30-21-4-3-19(22(31)27-21)29-14-16-11-15(1-2-18(16)23(29)32)13-26-20-12-17(5-6-25-20)28-9-7-24-8-10-28/h1-2,5-6,11-12,19,24H,3-4,7-10,13-14H2,(H,25,26)(H,27,30,31)
InChIKeyOTFRNSOXMUFDBJ-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-6-[[(4-piperazin-1-yl-2-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-6-[[(2-piperazin-1-yl-3-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728123
3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737095
3-[5-[[(4-amino-2-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723792
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
3-[3-oxo-6-[(1,2,3,4-tetrahydroquinolin-7-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723538
3-[3-oxo-6-[[(2-oxo-2-piperazin-1-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715892
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735238
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[3-oxo-5-[[(5-piperazin-1-yl-1,3,4-oxadiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737360
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167736615) is 3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNc4cc(N5CCNCC5)ccn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OTFRNSOXMUFDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c30-21-4-3-19(22(31)27-21)29-14-16-11-15(1-2-18(16)23(29)32)13-26-20-12-17(5-6-25-20)28-9-7-24-8-10-28/h1-2,5-6,11-12,19,24H,3-4,7-10,13-14H2,(H,25,26)(H,27,30,31).
What are the key properties of 3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[(4-piperazin-1-yl-2-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-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167736615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).