tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate

C28H39N5O4 — CID 172589989

IUPACtert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C4CCC(C(=O)OC(C)(C)C)CC4)CC3)cc21
InChIInChI=1S/C28H39N5O4/c1-28(2,3)37-27(36)18-5-7-19(8-6-18)32-13-15-33(16-14-32)20-9-10-21-23(17-20)31(4)30-25(21)22-11-12-24(34)29-26(22)35/h9-10,17-19,22H,5-8,11-16H2,1-4H3,(H,29,34,35)
InChIKeyDOVIGYHLINOLSL-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate

tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate (PubChem CID 172589989) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate
PubChem CID172589989
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Nametert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C4CCC(C(=O)OC(C)(C)C)CC4)CC3)cc21
InChIInChI=1S/C28H39N5O4/c1-28(2,3)37-27(36)18-5-7-19(8-6-18)32-13-15-33(16-14-32)20-9-10-21-23(17-20)31(4)30-25(21)22-11-12-24(34)29-26(22)35/h9-10,17-19,22H,5-8,11-16H2,1-4H3,(H,29,34,35)
InChIKeyDOVIGYHLINOLSL-UHFFFAOYSA-N
XLogP3.12
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178161570
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
3-[6-[4-(4-cyclohexylbutyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632297
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetic acid
CID 156507226
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-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170434898
4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]piperidine-1-carbaldehyde
CID 178160939
ethyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypiperidine-1-carboxylate
CID 178161660
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate;hydrofluoride
CID 178160958
3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175635442
3-[6-[4-[difluoro(piperidin-4-yl)methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 178161716
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 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate (CID 172589989) is tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C4CCC(C(=O)OC(C)(C)C)CC4)CC3)cc21.
What is the InChIKey of tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is DOVIGYHLINOLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-28(2,3)37-27(36)18-5-7-19(8-6-18)32-13-15-33(16-14-32)20-9-10-21-23(17-20)31(4)30-25(21)22-11-12-24(34)29-26(22)35/h9-10,17-19,22H,5-8,11-16H2,1-4H3,(H,29,34,35).
What are the key properties of tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172589989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).