3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H33N5O4 — CID 169206159

About 3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206159) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169206159
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: 3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)CC1CN(Cc2cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc3[nH]ccc23)CC1O
• InChI: InChI=1S/C29H33N5O4/c1-16(2)9-20-13-33(15-25(20)35)12-19-11-23(31-27-21(19)7-8-30-27)17-3-4-22-18(10-17)14-34(29(22)38)24-5-6-26(36)32-28(24)37/h3-4,7-8,10-11,16,20,24-25,35H,5-6,9,12-15H2,1-2H3,(H,30,31)(H,32,36,37)
• InChIKey: ZLTZYKJIVGOOND-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.83
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-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206159) is 3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[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-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)CC1CN(Cc2cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc3[nH]ccc23)CC1O.

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

The InChIKey is ZLTZYKJIVGOOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-16(2)9-20-13-33(15-25(20)35)12-19-11-23(31-27-21(19)7-8-30-27)17-3-4-22-18(10-17)14-34(29(22)38)24-5-6-26(36)32-28(24)37/h3-4,7-8,10-11,16,20,24-25,35H,5-6,9,12-15H2,1-2H3,(H,30,31)(H,32,36,37).

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

3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 515.61 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[3-hydroxy-4-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).