1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde

C25H26N4O4 — CID 166461525

IUPAC1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(N4CCC(C=O)CC4)cc3)cc21
InChIInChI=1S/C25H26N4O4/c1-27-22-14-18(17-2-5-19(6-3-17)28-12-10-16(15-30)11-13-28)4-7-20(22)29(25(27)33)21-8-9-23(31)26-24(21)32/h2-7,14-16,21H,8-13H2,1H3,(H,26,31,32)
InChIKeyZEGHRMPMROPBTK-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde

1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 166461525) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID166461525
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(N4CCC(C=O)CC4)cc3)cc21
InChIInChI=1S/C25H26N4O4/c1-27-22-14-18(17-2-5-19(6-3-17)28-12-10-16(15-30)11-13-28)4-7-20(22)29(25(27)33)21-8-9-23(31)26-24(21)32/h2-7,14-16,21H,8-13H2,1H3,(H,26,31,32)
InChIKeyZEGHRMPMROPBTK-UHFFFAOYSA-N
XLogP2.40
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde with MolForge

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Related Compounds

3-[3-methyl-2-oxo-5-(4-phosphanylpiperidin-1-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 176963119
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156799356
1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
CID 170952442
3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963150
3-[5-[(3S)-3-ethylpyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170262272
3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
CID 166549761
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbaldehyde
CID 156798922
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963113
3-(3-methyl-2-oxo-5-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 138727887

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde (CID 166461525) is 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(N4CCC(C=O)CC4)cc3)cc21.
What is the InChIKey of 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is ZEGHRMPMROPBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-27-22-14-18(17-2-5-19(6-3-17)28-12-10-16(15-30)11-13-28)4-7-20(22)29(25(27)33)21-8-9-23(31)26-24(21)32/h2-7,14-16,21H,8-13H2,1H3,(H,26,31,32).
What are the key properties of 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 446.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 166461525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).