3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H21N5O3 — CID 167718380

About 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718380) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167718380
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CNc4ccnc5c4CNC5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H21N5O3/c27-19-4-3-18(20(28)25-19)26-11-13-2-1-12(7-14(13)21(26)29)8-24-16-5-6-23-17-10-22-9-15(16)17/h1-2,5-7,18,22H,3-4,8-11H2,(H,23,24)(H,25,27,28)
• InChIKey: VYFVAZRXHFASQX-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718380) is 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNc4ccnc5c4CNC5)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VYFVAZRXHFASQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-19-4-3-18(20(28)25-19)26-11-13-2-1-12(7-14(13)21(26)29)8-24-16-5-6-23-17-10-22-9-15(16)17/h1-2,5-7,18,22H,3-4,8-11H2,(H,23,24)(H,25,27,28).

What are the key properties of 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 391.43 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).