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

C31H39N5O3 — CID 170273422

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

3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170273422) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170273422
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: 3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(C)CN(Cc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc2c1ccn2C)CC(C)C
• InChI: InChI=1S/C31H39N5O3/c1-6-20(4)16-35(15-19(2)3)17-23-14-26(32-29-24(23)11-12-34(29)5)21-7-8-25-22(13-21)18-36(31(25)39)27-9-10-28(37)33-30(27)38/h7-8,11-14,19-20,27H,6,9-10,15-18H2,1-5H3,(H,33,37,38)
• InChIKey: ZHPFIGWEWDYSHU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.51
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-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170273422) is 3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]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-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(C)CN(Cc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc2c1ccn2C)CC(C)C.

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

The InChIKey is ZHPFIGWEWDYSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-6-20(4)16-35(15-19(2)3)17-23-14-26(32-29-24(23)11-12-34(29)5)21-7-8-25-22(13-21)18-36(31(25)39)27-9-10-28(37)33-30(27)38/h7-8,11-14,19-20,27H,6,9-10,15-18H2,1-5H3,(H,33,37,38).

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

3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 529.69 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-methyl-4-[[2-methylbutyl(2-methylpropyl)amino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170273422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).