3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H20N6O3 — CID 167724757

IUPAC3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCc1cc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)n[nH]1
InChIInChI=1S/C18H20N6O3/c19-7-12-6-15(23-22-12)20-8-10-1-2-11-9-24(18(27)13(11)5-10)14-3-4-16(25)21-17(14)26/h1-2,5-6,14H,3-4,7-9,19H2,(H2,20,22,23)(H,21,25,26)
InChIKeyMQHVYLFEELPXEC-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.24
Rot. Bonds5

About 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724757) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724757
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCc1cc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)n[nH]1
InChIInChI=1S/C18H20N6O3/c19-7-12-6-15(23-22-12)20-8-10-1-2-11-9-24(18(27)13(11)5-10)14-3-4-16(25)21-17(14)26/h1-2,5-6,14H,3-4,7-9,19H2,(H2,20,22,23)(H,21,25,26)
InChIKeyMQHVYLFEELPXEC-UHFFFAOYSA-N
XLogP0.24
TPSA133.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717072
3-[5-[[(4-amino-2-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723792
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740918
3-[5-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721264
3-[5-[[[(1R,2S)-2-(aminomethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729444
3-[3-oxo-5-[(quinolin-4-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426797
3-[5-[[(2-amino-2,3-dihydro-1H-inden-5-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735731
3-[5-[[(1-amino-2,3-dimethylbutan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732884
3-[5-[[(2-amino-1-cyclopropylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727087
3-[5-[[(1-aminocycloheptyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725922
3-[5-[[(1-aminocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725102

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724757) is 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCc1cc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)n[nH]1.
What is the InChIKey of 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MQHVYLFEELPXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c19-7-12-6-15(23-22-12)20-8-10-1-2-11-9-24(18(27)13(11)5-10)14-3-4-16(25)21-17(14)26/h1-2,5-6,14H,3-4,7-9,19H2,(H2,20,22,23)(H,21,25,26).
What are the key properties of 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 368.40 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).