3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N6O3 — CID 142305953

IUPAC3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#C/C(N)=C/N(N)CCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N6O3/c1-2-14(22)12-26(23)11-4-3-10-24-17-7-5-6-15-16(17)13-27(21(15)30)18-8-9-19(28)25-20(18)29/h1,5-7,12,18,24H,3-4,8-11,13,22-23H2,(H,25,28,29)/b14-12-
InChIKeyIWSAIISCMUBWDY-OWBHPGMISA-N
MW410.48 g/mol
LogP0.25
Rot. Bonds8

About 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 142305953) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID142305953
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#C/C(N)=C/N(N)CCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N6O3/c1-2-14(22)12-26(23)11-4-3-10-24-17-7-5-6-15-16(17)13-27(21(15)30)18-8-9-19(28)25-20(18)29/h1,5-7,12,18,24H,3-4,8-11,13,22-23H2,(H,25,28,29)/b14-12-
InChIKeyIWSAIISCMUBWDY-OWBHPGMISA-N
XLogP0.25
TPSA133.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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

3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
3-[7-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131999712
3-[7-[2-[3-(2-aminoethoxy)propoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170396362
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
3-[7-[2-(2-aminoethoxy)ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292258
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529
3-[7-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167470395
2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 153375812
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne
CID 156793826
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
CID 170702175
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
CID 162700348

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 142305953) is 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C#C/C(N)=C/N(N)CCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IWSAIISCMUBWDY-OWBHPGMISA-N. The full InChI is InChI=1S/C21H26N6O3/c1-2-14(22)12-26(23)11-4-3-10-24-17-7-5-6-15-16(17)13-27(21(15)30)18-8-9-19(28)25-20(18)29/h1,5-7,12,18,24H,3-4,8-11,13,22-23H2,(H,25,28,29)/b14-12-.
What are the key properties of 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 410.48 g/mol, XLogP of 0.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[amino-[(Z)-2-aminobut-1-en-3-ynyl]amino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 142305953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).