3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H29N5O4 — CID 169206080

About 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206080) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169206080
• Molecular Formula: C27H29N5O4
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.22
• IUPAC Name: 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1ccc2c(CN3CCC(O)CC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21
• InChI: InChI=1S/C27H29N5O4/c1-30-9-8-20-18(14-31-10-6-19(33)7-11-31)13-22(28-25(20)30)16-2-3-21-17(12-16)15-32(27(21)36)23-4-5-24(34)29-26(23)35/h2-3,8-9,12-13,19,23,33H,4-7,10-11,14-15H2,1H3,(H,29,34,35)
• InChIKey: ZGKMRFTWHDBXJT-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
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-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206080) is 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ccc2c(CN3CCC(O)CC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21.

What is the InChIKey of 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZGKMRFTWHDBXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-30-9-8-20-18(14-31-10-6-19(33)7-11-31)13-22(28-25(20)30)16-2-3-21-17(12-16)15-32(27(21)36)23-4-5-24(34)29-26(23)35/h2-3,8-9,12-13,19,23,33H,4-7,10-11,14-15H2,1H3,(H,29,34,35).

What are the key properties of 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 487.56 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).