3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H27N5O5 — CID 156512007

About 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156512007) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156512007
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC[C@@H]4CCCCN4C(=O)c4nccc5[nH]ccc45)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27N5O5/c33-23-7-6-22(25(34)30-23)32-14-16-13-18(4-5-19(16)26(32)35)37-15-17-3-1-2-12-31(17)27(36)24-20-8-10-28-21(20)9-11-29-24/h4-5,8-11,13,17,22,28H,1-3,6-7,12,14-15H2,(H,30,33,34)/t17-,22?/m0/s1
• InChIKey: KPCLYCVKGSGULX-LBOXEOMUSA-N
• XLogP: 2.40
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
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-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156512007) is 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@@H]4CCCCN4C(=O)c4nccc5[nH]ccc45)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KPCLYCVKGSGULX-LBOXEOMUSA-N. The full InChI is InChI=1S/C27H27N5O5/c33-23-7-6-22(25(34)30-23)32-14-16-13-18(4-5-19(16)26(32)35)37-15-17-3-1-2-12-31(17)27(36)24-20-8-10-28-21(20)9-11-29-24/h4-5,8-11,13,17,22,28H,1-3,6-7,12,14-15H2,(H,30,33,34)/t17-,22?/m0/s1.

What are the key properties of 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 501.54 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[[(2S)-1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156512007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).