tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate

C22H29N5O4 — CID 170321259

IUPACtert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C22H29N5O4/c1-22(2,3)31-21(30)27-12-10-26(11-13-27)16-7-5-6-14-18(24-25(4)19(14)16)15-8-9-17(28)23-20(15)29/h5-7,15H,8-13H2,1-4H3,(H,23,28,29)
InChIKeyBTMVSKIPGZSXMV-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate (PubChem CID 170321259) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
PubChem CID170321259
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C22H29N5O4/c1-22(2,3)31-21(30)27-12-10-26(11-13-27)16-7-5-6-14-18(24-25(4)19(14)16)15-8-9-17(28)23-20(15)29/h5-7,15H,8-13H2,1-4H3,(H,23,28,29)
InChIKeyBTMVSKIPGZSXMV-UHFFFAOYSA-N
XLogP2.15
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.15
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-7-yl]piperidin-4-yl]propan-2-yl]piperazine-1-carboxylate
CID 170432573
tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate
CID 170433212
tert-butyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 170432555
tert-butyl 1-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]-3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 170432860
tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 170617028
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 170322178
(3S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylpiperazine-1-carboxylic acid
CID 170321009
3-[1-methyl-7-[4-(piperidin-4-ylmethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170433398
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
3-[7-[4-[(2R)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632812
3-[7-[4-[(2R)-3-cyclohexyl-2-methylpropyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate (CID 170321259) is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate?
The InChIKey is BTMVSKIPGZSXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-22(2,3)31-21(30)27-12-10-26(11-13-27)16-7-5-6-14-18(24-25(4)19(14)16)15-8-9-17(28)23-20(15)29/h5-7,15H,8-13H2,1-4H3,(H,23,28,29).
What are the key properties of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170321259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).