2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C30H35N5O5 — CID 170273168

About 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 170273168) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 170273168
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1Cc2cc(-c3cc(CN4CCC(CO)C4)c4ccn(C5COC5)c4n3)ccc2C1=O
• InChI: InChI=1S/C30H35N5O5/c1-31-29(38)27(3-2-10-36)35-15-21-11-20(4-5-25(21)30(35)39)26-12-22(14-33-8-6-19(13-33)16-37)24-7-9-34(28(24)32-26)23-17-40-18-23/h4-5,7,9-12,19,23,27,37H,2-3,6,8,13-18H2,1H3,(H,31,38)
• InChIKey: YHUHVKGDNHMVDX-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 170273168) is 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2cc(-c3cc(CN4CCC(CO)C4)c4ccn(C5COC5)c4n3)ccc2C1=O.

What is the InChIKey of 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is YHUHVKGDNHMVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-31-29(38)27(3-2-10-36)35-15-21-11-20(4-5-25(21)30(35)39)26-12-22(14-33-8-6-19(13-33)16-37)24-7-9-34(28(24)32-26)23-17-40-18-23/h4-5,7,9-12,19,23,27,37H,2-3,6,8,13-18H2,1H3,(H,31,38).

What are the key properties of 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 545.64 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170273168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).