4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H22N4O4 — CID 171158456

IUPAC4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#CCCN(CCCN)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H22N4O4/c1-2-3-11-23(12-5-10-21)14-7-4-6-13-17(14)20(28)24(19(13)27)15-8-9-16(25)22-18(15)26/h1,4,6-7,15H,3,5,8-12,21H2,(H,22,25,26)
InChIKeyTUHDNDYLMROFRM-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.27
Rot. Bonds7

About 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171158456) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171158456
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#CCCN(CCCN)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H22N4O4/c1-2-3-11-23(12-5-10-21)14-7-4-6-13-17(14)20(28)24(19(13)27)15-8-9-16(25)22-18(15)26/h1,4,6-7,15H,3,5,8-12,21H2,(H,22,25,26)
InChIKeyTUHDNDYLMROFRM-UHFFFAOYSA-N
XLogP0.27
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
4-[benzyl(cyclopropylmethyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175658656
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701920
4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
2-[3-azidopropyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
CID 171158461
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 170701919
4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 146150393
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propanoic acid
CID 171158371
2-(2,6-dioxopiperidin-3-yl)-4-methyliodanuidylisoindole-1,3-dione
CID 156883025

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171158456) is 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C#CCCN(CCCN)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is TUHDNDYLMROFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-2-3-11-23(12-5-10-21)14-7-4-6-13-17(14)20(28)24(19(13)27)15-8-9-16(25)22-18(15)26/h1,4,6-7,15H,3,5,8-12,21H2,(H,22,25,26).
What are the key properties of 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 382.42 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropyl(but-3-ynyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171158456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).