tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate

C29H36N6O5 — CID 177202231

About tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate (PubChem CID 177202231) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate
• PubChem CID: 177202231
• Molecular Formula: C29H36N6O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)c1cccc(N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
• InChI: InChI=1S/C29H36N6O5/c1-18(30-28(39)40-29(2,3)4)22-6-5-7-24(31-22)34-14-12-33(13-15-34)20-8-9-21-19(16-20)17-35(27(21)38)23-10-11-25(36)32-26(23)37/h5-9,16,18,23H,10-15,17H2,1-4H3,(H,30,39)(H,32,36,37)/t18-,23?/m0/s1
• InChIKey: HNSRAQAIPITLJB-XNUZUHMRSA-N
• XLogP: 2.75
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate (CID 177202231) is tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1cccc(N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.

What is the InChIKey of tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate?

The InChIKey is HNSRAQAIPITLJB-XNUZUHMRSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-18(30-28(39)40-29(2,3)4)22-6-5-7-24(31-22)34-14-12-33(13-15-34)20-8-9-21-19(16-20)17-35(27(21)38)23-10-11-25(36)32-26(23)37/h5-9,16,18,23H,10-15,17H2,1-4H3,(H,30,39)(H,32,36,37)/t18-,23?/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate?

tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate has a molecular weight of 548.64 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 177202231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).