3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid

C26H34N4O6 — CID 146599080

IUPAC3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CC4(CCN(C(=O)O)CC4)C3C(C)(C)C)c21
InChIInChI=1S/C26H34N4O6/c1-25(2,3)21-18(14-26(21)10-12-29(13-11-26)24(34)35)36-17-7-5-6-15-20(17)28(4)23(33)30(15)16-8-9-19(31)27-22(16)32/h5-7,16,18,21H,8-14H2,1-4H3,(H,34,35)(H,27,31,32)
InChIKeyNGSDQUDLMWUQDD-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.89
Rot. Bonds3

About 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid

3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 146599080) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid
PubChem CID146599080
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CC4(CCN(C(=O)O)CC4)C3C(C)(C)C)c21
InChIInChI=1S/C26H34N4O6/c1-25(2,3)21-18(14-26(21)10-12-29(13-11-26)24(34)35)36-17-7-5-6-15-20(17)28(4)23(33)30(15)16-8-9-19(31)27-22(16)32/h5-7,16,18,21H,8-14H2,1-4H3,(H,34,35)(H,27,31,32)
InChIKeyNGSDQUDLMWUQDD-UHFFFAOYSA-N
XLogP2.89
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid with MolForge

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Related Compounds

3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 155438486
9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 156503808
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344
tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate
CID 169120910
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146599264
tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 170091664
tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 146598752
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
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
3-[3-methyl-2-oxo-4-[2-(2-propoxyethoxy)ethoxy]benzimidazol-1-yl]piperidine-2,6-dione
CID 176968261
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid (CID 146599080) is 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CC4(CCN(C(=O)O)CC4)C3C(C)(C)C)c21.
What is the InChIKey of 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is NGSDQUDLMWUQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-25(2,3)21-18(14-26(21)10-12-29(13-11-26)24(34)35)36-17-7-5-6-15-20(17)28(4)23(33)30(15)16-8-9-19(31)27-22(16)32/h5-7,16,18,21H,8-14H2,1-4H3,(H,34,35)(H,27,31,32).
What are the key properties of 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid?
3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 146599080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).