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

C27H32N4O5 — CID 172509778

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C2CC1CN(CCC#Cc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C27H32N4O5/c1-27(2,3)36-26(35)31-18-13-19(31)15-29(14-18)12-5-4-7-17-8-6-9-20-21(17)16-30(25(20)34)22-10-11-23(32)28-24(22)33/h6,8-9,18-19,22H,5,10-16H2,1-3H3,(H,28,32,33)
InChIKeyFXZSHRIYEFHYCH-UHFFFAOYSA-N
MW492.58 g/mol
LogP1.88
Rot. Bonds3

About 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

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 (PubChem CID 172509778) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172509778
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C2CC1CN(CCC#Cc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C27H32N4O5/c1-27(2,3)36-26(35)31-18-13-19(31)15-29(14-18)12-5-4-7-17-8-6-9-20-21(17)16-30(25(20)34)22-10-11-23(32)28-24(22)33/h6,8-9,18-19,22H,5,10-16H2,1-3H3,(H,28,32,33)
InChIKeyFXZSHRIYEFHYCH-UHFFFAOYSA-N
XLogP1.88
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]-2-oxoethyl]carbamate
CID 168832706
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-(6-hydroxyhexyl)carbamate
CID 168832777
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
3-[7-[4-(2-aminoethoxy)but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882728
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 160997619
tert-butyl N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 156735932
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162486102
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C2CC1CN(CCC#Cc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 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?
The InChIKey is FXZSHRIYEFHYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(2,3)36-26(35)31-18-13-19(31)15-29(14-18)12-5-4-7-17-8-6-9-20-21(17)16-30(25(20)34)22-10-11-23(32)28-24(22)33/h6,8-9,18-19,22H,5,10-16H2,1-3H3,(H,28,32,33).
What are the key properties of 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?
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 has a molecular weight of 492.58 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172509778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).