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

C26H36N6O4 — CID 170433212

IUPACtert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c21
InChIInChI=1S/C26H36N6O4/c1-26(2,3)36-25(35)31-14-12-30(13-15-31)17-10-11-32(16-17)20-7-5-6-18-22(28-29(4)23(18)20)19-8-9-21(33)27-24(19)34/h5-7,17,19H,8-16H2,1-4H3,(H,27,33,34)
InChIKeyPEZCKMARLJYDPG-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.22
Rot. Bonds3

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

tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 170433212) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID170433212
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Nametert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c21
InChIInChI=1S/C26H36N6O4/c1-26(2,3)36-25(35)31-14-12-30(13-15-31)17-10-11-32(16-17)20-7-5-6-18-22(28-29(4)23(18)20)19-8-9-21(33)27-24(19)34/h5-7,17,19H,8-16H2,1-4H3,(H,27,33,34)
InChIKeyPEZCKMARLJYDPG-UHFFFAOYSA-N
XLogP2.22
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.22
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 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
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 (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 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 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 170432555
3-[1-methyl-7-(3-piperazin-1-ylpiperidin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 170432476
3-[7-[4-[1-(4-chloro-3-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 178164783
(3S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylpiperazine-1-carboxylic acid
CID 170321009
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 170322178
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-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 177363298
3-[7-[4-[(2R)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate (CID 170433212) is tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c21.
What is the InChIKey of tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is PEZCKMARLJYDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-26(2,3)36-25(35)31-14-12-30(13-15-31)17-10-11-32(16-17)20-7-5-6-18-22(28-29(4)23(18)20)19-8-9-21(33)27-24(19)34/h5-7,17,19H,8-16H2,1-4H3,(H,27,33,34).
What are the key properties of tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170433212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).