5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione

C21H22N4O3 — CID 119468549

IUPAC5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
SMILESNCC1CCCCN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIInChI=1S/C21H22N4O3/c22-12-16-3-1-2-10-24(16)19(26)15-4-5-17-18(11-15)21(28)25(20(17)27)13-14-6-8-23-9-7-14/h4-9,11,16H,1-3,10,12-13,22H2
InChIKeyCEXWGXXSERVIRH-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.83
Rot. Bonds4

About 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione

5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione (PubChem CID 119468549) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
PubChem CID119468549
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
SMILESNCC1CCCCN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIInChI=1S/C21H22N4O3/c22-12-16-3-1-2-10-24(16)19(26)15-4-5-17-18(11-15)21(28)25(20(17)27)13-14-6-8-23-9-7-14/h4-9,11,16H,1-3,10,12-13,22H2
InChIKeyCEXWGXXSERVIRH-UHFFFAOYSA-N
XLogP1.83
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione with MolForge

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Related Compounds

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-[2-(aminomethyl)piperidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119467995
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 119467137
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119631915
5-[2-(1-aminoethyl)piperidine-1-carbonyl]-2-benzylisoindole-1,3-dione
CID 119434913
5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
CID 120571381
5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 120807163
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
[(2S)-2-(aminomethyl)piperidin-1-yl]-(3-pyridin-4-yloxyphenyl)methanone
CID 125135136
[2-(aminomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104671337
[(2R)-2-(aminomethyl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 124576129
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione (CID 119468549) is 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione is NCC1CCCCN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O.
What is the InChIKey of 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
The InChIKey is CEXWGXXSERVIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-12-16-3-1-2-10-24(16)19(26)15-4-5-17-18(11-15)21(28)25(20(17)27)13-14-6-8-23-9-7-14/h4-9,11,16H,1-3,10,12-13,22H2.
What are the key properties of 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione has a molecular weight of 378.43 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 119468549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).