tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate

C34H47N5O5 — CID 169150130

IUPACtert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESC#CC(CCCCN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C34H47N5O5/c1-5-24(26-10-8-11-27-28(26)23-39(32(27)42)29-12-13-30(40)35-31(29)41)9-6-7-16-36-19-21-37(22-20-36)25-14-17-38(18-15-25)33(43)44-34(2,3)4/h1,8,10-11,24-25,29H,6-7,9,12-23H2,2-4H3,(H,35,40,41)
InChIKeyZLCQGORJGUUSHQ-UHFFFAOYSA-N
MW605.78 g/mol
LogP3.35
Rot. Bonds8

About tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 169150130) has the molecular formula C34H47N5O5 and a molecular weight of 605.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID169150130
Molecular FormulaC34H47N5O5
Molecular Weight605.78 g/mol
Exact Mass605.36
IUPAC Nametert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESC#CC(CCCCN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C34H47N5O5/c1-5-24(26-10-8-11-27-28(26)23-39(32(27)42)29-12-13-30(40)35-31(29)41)9-6-7-16-36-19-21-37(22-20-36)25-14-17-38(18-15-25)33(43)44-34(2,3)4/h1,8,10-11,24-25,29H,6-7,9,12-23H2,2-4H3,(H,35,40,41)
InChIKeyZLCQGORJGUUSHQ-UHFFFAOYSA-N
XLogP3.35
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate
CID 167470457
tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate
CID 67336647
tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 155229360
tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172509778
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]piperidin-1-yl]piperidine-1-carboxylate
CID 170450016
tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate
CID 177044180
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate
CID 170650536
tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 151282849
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
3-[7-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177163399
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate (CID 169150130) is tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate is C#CC(CCCCN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZLCQGORJGUUSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O5/c1-5-24(26-10-8-11-27-28(26)23-39(32(27)42)29-12-13-30(40)35-31(29)41)9-6-7-16-36-19-21-37(22-20-36)25-14-17-38(18-15-25)33(43)44-34(2,3)4/h1,8,10-11,24-25,29H,6-7,9,12-23H2,2-4H3,(H,35,40,41).
What are the key properties of tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 605.78 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169150130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).