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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-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
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cccc(N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=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
InChIKeyHNSRAQAIPITLJB-XNUZUHMRSA-N
MW548.64 g/mol
LogP2.75
Rot. Bonds5

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 NameTert-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 CID177202231
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Nametert-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
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cccc(N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=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
InChIKeyHNSRAQAIPITLJB-XNUZUHMRSA-N
XLogP2.75
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).

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