3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H22N6O3 — CID 167739394

About 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739394) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167739394
• Molecular Formula: C20H22N6O3
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.18
• IUPAC Name: 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1nc2c(c1NCc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3)CNC2
• InChI: InChI=1S/C20H22N6O3/c1-25-18(14-8-21-9-15(14)24-25)22-7-11-2-3-12-10-26(20(29)13(12)6-11)16-4-5-17(27)23-19(16)28/h2-3,6,16,21-22H,4-5,7-10H2,1H3,(H,23,27,28)
• InChIKey: GHGAPBCQIYJISP-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167739394) is 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1nc2c(c1NCc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3)CNC2.

What is the InChIKey of 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GHGAPBCQIYJISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-25-18(14-8-21-9-15(14)24-25)22-7-11-2-3-12-10-26(20(29)13(12)6-11)16-4-5-17(27)23-19(16)28/h2-3,6,16,21-22H,4-5,7-10H2,1H3,(H,23,27,28).

What are the key properties of 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 394.44 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).