5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride

C21H24Cl2N4O3 — CID 120571381

IUPAC5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
SMILESCC1NCCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)C1C.Cl.Cl
InChIInChI=1S/C21H22N4O3.2ClH/c1-13-14(2)24(10-9-23-13)19(26)16-3-4-17-18(11-16)21(28)25(20(17)27)12-15-5-7-22-8-6-15;;/h3-8,11,13-14,23H,9-10,12H2,1-2H3;2*1H
InChIKeyIASZUZRSRLZFIH-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.54
Rot. Bonds3

About 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride

5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride (PubChem CID 120571381) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride.

Molecular Properties

Compound Name5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
PubChem CID120571381
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
SMILESCC1NCCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)C1C.Cl.Cl
InChIInChI=1S/C21H22N4O3.2ClH/c1-13-14(2)24(10-9-23-13)19(26)16-3-4-17-18(11-16)21(28)25(20(17)27)12-15-5-7-22-8-6-15;;/h3-8,11,13-14,23H,9-10,12H2,1-2H3;2*1H
InChIKeyIASZUZRSRLZFIH-UHFFFAOYSA-N
XLogP2.54
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride
CID 120575696
5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 9489440
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
CID 120656615
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 119468549
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
6-(2,3-dimethylpiperazine-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;hydrochloride
CID 120572023
5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 120807163
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
(1-benzylpyrazol-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570179
5-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 47015884
(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571764

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride?
The IUPAC name of 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride (CID 120571381) is 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride.
What is the SMILES notation for 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride?
The canonical SMILES for 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride is CC1NCCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)C1C.Cl.Cl.
What is the InChIKey of 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride?
The InChIKey is IASZUZRSRLZFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.2ClH/c1-13-14(2)24(10-9-23-13)19(26)16-3-4-17-18(11-16)21(28)25(20(17)27)12-15-5-7-22-8-6-15;;/h3-8,11,13-14,23H,9-10,12H2,1-2H3;2*1H.
What are the key properties of 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride?
5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride has a molecular weight of 451.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride is sourced from PubChem (CID 120571381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).