4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride

C20H27ClN4O4 — CID 139211247

IUPAC4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
SMILESCl.NCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H26N4O4.ClH/c21-11-4-2-1-3-5-12-22-14-8-6-7-13-17(14)20(28)24(19(13)27)15-9-10-16(25)23-18(15)26;/h6-8,15,22H,1-5,9-12,21H2,(H,23,25,26);1H
InChIKeyQICRZTGJMYJVAT-UHFFFAOYSA-N
MW422.91 g/mol
LogP1.83
Rot. Bonds9

About 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride

4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride (PubChem CID 139211247) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
PubChem CID139211247
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
SMILESCl.NCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H26N4O4.ClH/c21-11-4-2-1-3-5-12-22-14-8-6-7-13-17(14)20(28)24(19(13)27)15-9-10-16(25)23-18(15)26;/h6-8,15,22H,1-5,9-12,21H2,(H,23,25,26);1H
InChIKeyQICRZTGJMYJVAT-UHFFFAOYSA-N
XLogP1.83
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminobutylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 146014469
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl carbamate
CID 175555620
4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 169450028
4-[7-(cyclohexylamino)heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156788817
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl carbamate
CID 175445106
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 131999707
4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 166681219
2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione
CID 156686292

Frequently Asked Questions

What is the IUPAC name of 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride?
The IUPAC name of 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride (CID 139211247) is 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride is Cl.NCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride?
The InChIKey is QICRZTGJMYJVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.ClH/c21-11-4-2-1-3-5-12-22-14-8-6-7-13-17(14)20(28)24(19(13)27)15-9-10-16(25)23-18(15)26;/h6-8,15,22H,1-5,9-12,21H2,(H,23,25,26);1H.
What are the key properties of 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride?
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride has a molecular weight of 422.91 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 139211247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).