tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C24H31N5O4 — CID 178161570

IUPACtert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(32)29-15-5-6-16(29)13-28(12-15)14-7-8-17-19(11-14)27(4)26-21(17)18-9-10-20(30)25-22(18)31/h7-8,11,15-16,18H,5-6,9-10,12-13H2,1-4H3,(H,25,30,31)
InChIKeyMFRAICWVLXEMCA-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178161570) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID178161570
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nametert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(32)29-15-5-6-16(29)13-28(12-15)14-7-8-17-19(11-14)27(4)26-21(17)18-9-10-20(30)25-22(18)31/h7-8,11,15-16,18H,5-6,9-10,12-13H2,1-4H3,(H,25,30,31)
InChIKeyMFRAICWVLXEMCA-UHFFFAOYSA-N
XLogP2.68
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate;ethane
CID 178160748
tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate
CID 172589989
tert-butyl 2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175984559
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypiperidine-1-carboxylate
CID 170321392
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetic acid
CID 156507226
tert-butyl (3R)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carboxylate
CID 170629691
3-[1-methyl-6-[3-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170322501
tert-butyl (2S,4S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-methylpiperidine-1-carboxylate
CID 170617163
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate;hydrofluoride
CID 178160958
ethyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypiperidine-1-carboxylate
CID 178161660
tert-butyl (2R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-methylpiperidine-1-carboxylate
CID 178017552
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 170322178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 178161570) is tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MFRAICWVLXEMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-24(2,3)33-23(32)29-15-5-6-16(29)13-28(12-15)14-7-8-17-19(11-14)27(4)26-21(17)18-9-10-20(30)25-22(18)31/h7-8,11,15-16,18H,5-6,9-10,12-13H2,1-4H3,(H,25,30,31).
What are the key properties of tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178161570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).