9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid

C24H30N4O5 — CID 156503808

IUPAC9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCC4(CC3)CCN(C(=O)O)CC4)c21
InChIInChI=1S/C24H30N4O5/c1-26-20-16(15-7-9-24(10-8-15)11-13-27(14-12-24)23(32)33)3-2-4-17(20)28(22(26)31)18-5-6-19(29)25-21(18)30/h2-4,15,18H,5-14H2,1H3,(H,32,33)(H,25,29,30)
InChIKeyBNJNCYPDASEKRW-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.74
Rot. Bonds2

About 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid

9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 156503808) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID156503808
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCC4(CC3)CCN(C(=O)O)CC4)c21
InChIInChI=1S/C24H30N4O5/c1-26-20-16(15-7-9-24(10-8-15)11-13-27(14-12-24)23(32)33)3-2-4-17(20)28(22(26)31)18-5-6-19(29)25-21(18)30/h2-4,15,18H,5-14H2,1H3,(H,32,33)(H,25,29,30)
InChIKeyBNJNCYPDASEKRW-UHFFFAOYSA-N
XLogP2.74
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
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
3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120222
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
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
(2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid
CID 146599624
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate
CID 163378239
tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate
CID 169120910
2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 166747796
tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 169120443
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

Frequently Asked Questions

What is the IUPAC name of 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid (CID 156503808) is 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCC4(CC3)CCN(C(=O)O)CC4)c21.
What is the InChIKey of 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is BNJNCYPDASEKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-26-20-16(15-7-9-24(10-8-15)11-13-27(14-12-24)23(32)33)3-2-4-17(20)28(22(26)31)18-5-6-19(29)25-21(18)30/h2-4,15,18H,5-14H2,1H3,(H,32,33)(H,25,29,30).
What are the key properties of 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid?
9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 156503808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).