benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H26N4O5 — CID 176705522

IUPACbenzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3=CCN(C(=O)OCc4ccccc4)CC3)c21
InChIInChI=1S/C26H26N4O5/c1-28-23-19(8-5-9-20(23)30(25(28)33)21-10-11-22(31)27-24(21)32)18-12-14-29(15-13-18)26(34)35-16-17-6-3-2-4-7-17/h2-9,12,21H,10-11,13-16H2,1H3,(H,27,31,32)
InChIKeyQORFNBUZCHUPAS-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.74
Rot. Bonds4

About benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176705522) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176705522
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Namebenzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3=CCN(C(=O)OCc4ccccc4)CC3)c21
InChIInChI=1S/C26H26N4O5/c1-28-23-19(8-5-9-20(23)30(25(28)33)21-10-11-22(31)27-24(21)32)18-12-14-29(15-13-18)26(34)35-16-17-6-3-2-4-7-17/h2-9,12,21H,10-11,13-16H2,1H3,(H,27,31,32)
InChIKeyQORFNBUZCHUPAS-UHFFFAOYSA-N
XLogP2.74
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
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-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 156503808
benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate
CID 166545635
tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate
CID 169120910
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
CID 156861046
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155391045
tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164567394
benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176705522) is benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3=CCN(C(=O)OCc4ccccc4)CC3)c21.
What is the InChIKey of benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QORFNBUZCHUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-28-23-19(8-5-9-20(23)30(25(28)33)21-10-11-22(31)27-24(21)32)18-12-14-29(15-13-18)26(34)35-16-17-6-3-2-4-7-17/h2-9,12,21H,10-11,13-16H2,1H3,(H,27,31,32).
What are the key properties of benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176705522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).