(3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H22N4O4 — CID 175508787

About (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175508787) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175508787
• Molecular Formula: C26H22N4O4
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.16
• IUPAC Name: (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(-c4cc(CN5C=C6C=C(O)C=C6C5)ccn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H22N4O4/c31-20-9-17-12-29(13-18(17)10-20)11-15-5-6-27-22(7-15)16-1-2-21-19(8-16)14-30(26(21)34)23-3-4-24(32)28-25(23)33/h1-2,5-10,12,23,31H,3-4,11,13-14H2,(H,28,32,33)/t23-/m0/s1
• InChIKey: KUXUIYBTMYSKBU-QHCPKHFHSA-N
• XLogP: 2.59
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	2.59
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 (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175508787) is (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(-c4cc(CN5C=C6C=C(O)C=C6C5)ccn4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KUXUIYBTMYSKBU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N4O4/c31-20-9-17-12-29(13-18(17)10-20)11-15-5-6-27-22(7-15)16-1-2-21-19(8-16)14-30(26(21)34)23-3-4-24(32)28-25(23)33/h1-2,5-10,12,23,31H,3-4,11,13-14H2,(H,28,32,33)/t23-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 454.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175508787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).