N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide

C26H27N5O4 — CID 166426395

About N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide

N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide (PubChem CID 166426395) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
• PubChem CID: 166426395
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
• SMILES: N#CC1(CNC(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C26H27N5O4/c27-15-26(10-11-26)16-28-25(35)30-12-8-17(9-13-30)4-5-18-2-1-3-19-20(18)14-31(24(19)34)21-6-7-22(32)29-23(21)33/h1-3,17,21H,6-14,16H2,(H,28,35)(H,29,32,33)
• InChIKey: NPHTVASBBPJQGM-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide?

The IUPAC name of N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide (CID 166426395) is N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide?

The canonical SMILES for N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide is N#CC1(CNC(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide?

The InChIKey is NPHTVASBBPJQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c27-15-26(10-11-26)16-28-25(35)30-12-8-17(9-13-30)4-5-18-2-1-3-19-20(18)14-31(24(19)34)21-6-7-22(32)29-23(21)33/h1-3,17,21H,6-14,16H2,(H,28,35)(H,29,32,33).

What are the key properties of N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide?

N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide is sourced from PubChem (CID 166426395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).