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

C21H22N4O3 — CID 120807163

IUPAC5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
SMILESCC1(CN)CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)C1
InChIInChI=1S/C21H22N4O3/c1-21(12-22)6-9-24(13-21)18(26)15-2-3-16-17(10-15)20(28)25(19(16)27)11-14-4-7-23-8-5-14/h2-5,7-8,10H,6,9,11-13,22H2,1H3
InChIKeyAEZLSGAPZGDMPG-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.69
Rot. Bonds4

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

5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione (PubChem CID 120807163) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
PubChem CID120807163
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
SMILESCC1(CN)CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)C1
InChIInChI=1S/C21H22N4O3/c1-21(12-22)6-9-24(13-21)18(26)15-2-3-16-17(10-15)20(28)25(19(16)27)11-14-4-7-23-8-5-14/h2-5,7-8,10H,6,9,11-13,22H2,1H3
InChIKeyAEZLSGAPZGDMPG-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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

5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 119468549
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-pyridin-4-yloxyphenyl)methanone
CID 120807953
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
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120810277
5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
CID 120571381
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
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 120809683
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride
CID 120807046
5-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 47015884
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 120809661

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione (CID 120807163) is 5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione is CC1(CN)CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)C1.
What is the InChIKey of 5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
The InChIKey is AEZLSGAPZGDMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(12-22)6-9-24(13-21)18(26)15-2-3-16-17(10-15)20(28)25(19(16)27)11-14-4-7-23-8-5-14/h2-5,7-8,10H,6,9,11-13,22H2,1H3.
What are the key properties of 5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione has a molecular weight of 378.43 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 120807163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).