tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate

C26H32N4O6 — CID 146598368

IUPACtert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cc(C#CCOC3CCN(C(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C26H32N4O6/c1-26(2,3)36-25(34)29-13-11-18(12-14-29)35-15-5-6-17-7-8-19-21(16-17)30(24(33)28(19)4)20-9-10-22(31)27-23(20)32/h7-8,16,18,20H,9-15H2,1-4H3,(H,27,31,32)
InChIKeyDDDFCNYJAQTITA-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate (PubChem CID 146598368) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate
PubChem CID146598368
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Nametert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cc(C#CCOC3CCN(C(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C26H32N4O6/c1-26(2,3)36-25(34)29-13-11-18(12-14-29)35-15-5-6-17-7-8-19-21(16-17)30(24(33)28(19)4)20-9-10-22(31)27-23(20)32/h7-8,16,18,20H,9-15H2,1-4H3,(H,27,31,32)
InChIKeyDDDFCNYJAQTITA-UHFFFAOYSA-N
XLogP2.09
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 155437728
tert-butyl (3R)-3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]pyrrolidine-1-carboxylate
CID 138728350
tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate
CID 166118598
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175086997
tert-butyl 4-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 172592486
tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate
CID 166747800
tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate
CID 170735861
tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate
CID 156860779
3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 174173255
tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 159594331
tert-butyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 170408492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate (CID 146598368) is tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cc(C#CCOC3CCN(C(=O)OC(C)(C)C)CC3)ccc21.
What is the InChIKey of tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate?
The InChIKey is DDDFCNYJAQTITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-26(2,3)36-25(34)29-13-11-18(12-14-29)35-15-5-6-17-7-8-19-21(16-17)30(24(33)28(19)4)20-9-10-22(31)27-23(20)32/h7-8,16,18,20H,9-15H2,1-4H3,(H,27,31,32).
What are the key properties of tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate is sourced from PubChem (CID 146598368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).