3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H26N4O4 — CID 151612733

About 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 151612733) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 151612733
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4Cc5ccncc5C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H26N4O4/c30-23-7-6-21(24(31)27-23)29-14-16-10-18(4-5-19(16)25(29)32)33-22-3-1-2-20(22)28-12-15-8-9-26-11-17(15)13-28/h4-5,8-11,20-22H,1-3,6-7,12-14H2,(H,27,30,31)/t20-,21?,22+/m1/s1
• InChIKey: QMVUVAYAVKVHJI-QFMSAKRMSA-N
• XLogP: 2.16
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
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-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 151612733) is 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4Cc5ccncc5C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QMVUVAYAVKVHJI-QFMSAKRMSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-23-7-6-21(24(31)27-23)29-14-16-10-18(4-5-19(16)25(29)32)33-22-3-1-2-20(22)28-12-15-8-9-26-11-17(15)13-28/h4-5,8-11,20-22H,1-3,6-7,12-14H2,(H,27,30,31)/t20-,21?,22+/m1/s1.

What are the key properties of 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 151612733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).