tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate

C26H33N7O4 — CID 178161301

IUPACtert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(Cn3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3)cc21
InChIInChI=1S/C26H33N7O4/c1-26(2,3)37-25(36)32-11-9-17(10-12-32)20-15-33(30-28-20)14-16-5-6-18-21(13-16)31(4)29-23(18)19-7-8-22(34)27-24(19)35/h5-6,13,15,17,19H,7-12,14H2,1-4H3,(H,27,34,35)
InChIKeyNMBNGVNXELTCSV-UHFFFAOYSA-N
MW507.60 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate (PubChem CID 178161301) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate
PubChem CID178161301
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Nametert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(Cn3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3)cc21
InChIInChI=1S/C26H33N7O4/c1-26(2,3)37-25(36)32-11-9-17(10-12-32)20-15-33(30-28-20)14-16-5-6-18-21(13-16)31(4)29-23(18)19-7-8-22(34)27-24(19)35/h5-6,13,15,17,19H,7-12,14H2,1-4H3,(H,27,34,35)
InChIKeyNMBNGVNXELTCSV-UHFFFAOYSA-N
XLogP2.85
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]pyrazol-4-yl]piperidine-1-carboxylate
CID 178161503
methyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]pyrazol-3-yl]piperidine-1-carboxylate
CID 178161118
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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypiperidine-1-carboxylate
CID 170321392
tert-butyl (2S,4S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-methylpiperidine-1-carboxylate
CID 170617163
tert-butyl (2R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-methylpiperidine-1-carboxylate
CID 178017552
4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]pyrazol-3-yl]piperidine-1-carbaldehyde;ethane;methoxyethane
CID 178161539
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 170322178
tert-butyl (3R)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carboxylate
CID 170629691
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
3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176911942
tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate
CID 156508070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate (CID 178161301) is tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2ccc(Cn3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3)cc21.
What is the InChIKey of tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate?
The InChIKey is NMBNGVNXELTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-26(2,3)37-25(36)32-11-9-17(10-12-32)20-15-33(30-28-20)14-16-5-6-18-21(13-16)31(4)29-23(18)19-7-8-22(34)27-24(19)35/h5-6,13,15,17,19H,7-12,14H2,1-4H3,(H,27,34,35).
What are the key properties of tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate has a molecular weight of 507.60 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178161301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).