3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride

C20H31Cl2N5O3 — CID 170701919

IUPAC3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
SMILESCl.Cl.NCCCCN(CCCN)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H29N5O3.2ClH/c21-9-1-2-11-24(12-4-10-22)16-6-3-5-14-15(16)13-25(20(14)28)17-7-8-18(26)23-19(17)27;;/h3,5-6,17H,1-2,4,7-13,21-22H2,(H,23,26,27);2*1H
InChIKeyRUBMRPOOHBWYMT-UHFFFAOYSA-N
MW460.41 g/mol
LogP1.19
Rot. Bonds9

About 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride

3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride (PubChem CID 170701919) has the molecular formula C20H31Cl2N5O3 and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
PubChem CID170701919
Molecular FormulaC20H31Cl2N5O3
Molecular Weight460.41 g/mol
Exact Mass459.18
IUPAC Name3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
SMILESCl.Cl.NCCCCN(CCCN)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H29N5O3.2ClH/c21-9-1-2-11-24(12-4-10-22)16-6-3-5-14-15(16)13-25(20(14)28)17-7-8-18(26)23-19(17)27;;/h3,5-6,17H,1-2,4,7-13,21-22H2,(H,23,26,27);2*1H
InChIKeyRUBMRPOOHBWYMT-UHFFFAOYSA-N
XLogP1.19
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 51.19
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'}

Analyze 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701920
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide
CID 170702070
3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150329418
3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170702195
3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175995384
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812
3-[7-(7-aminoheptylsulfinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150367002
3-[7-[[(1R,3R)-3-(aminomethyl)cyclopentyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701967
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
3-[7-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292375
N'-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-hydroxyoctanediamide
CID 171591892

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The IUPAC name of 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride (CID 170701919) is 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride.
What is the SMILES notation for 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The canonical SMILES for 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride is Cl.Cl.NCCCCN(CCCN)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The InChIKey is RUBMRPOOHBWYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.2ClH/c21-9-1-2-11-24(12-4-10-22)16-6-3-5-14-15(16)13-25(20(14)28)17-7-8-18(26)23-19(17)27;;/h3,5-6,17H,1-2,4,7-13,21-22H2,(H,23,26,27);2*1H.
What are the key properties of 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride has a molecular weight of 460.41 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride is sourced from PubChem (CID 170701919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).