3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167470969

IUPAC3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)n(C3CCOCC3)c3cc(C4CCNCC4)ccc32)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-20-4-3-18(21(28)24-20)26-17-2-1-15(14-5-9-23-10-6-14)13-19(17)25(22(26)29)16-7-11-30-12-8-16/h1-2,13-14,16,18,23H,3-12H2,(H,24,27,28)
InChIKeyBRCTUAAAQLJJGD-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.60
Rot. Bonds3

About 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione

3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167470969) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID167470969
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)n(C3CCOCC3)c3cc(C4CCNCC4)ccc32)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-20-4-3-18(21(28)24-20)26-17-2-1-15(14-5-9-23-10-6-14)13-19(17)25(22(26)29)16-7-11-30-12-8-16/h1-2,13-14,16,18,23H,3-12H2,(H,24,27,28)
InChIKeyBRCTUAAAQLJJGD-UHFFFAOYSA-N
XLogP1.60
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138496531
3-[5-(4-hydroxycyclohexyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405525
3-[2-oxo-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 172592649
3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
CID 170320528
4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbaldehyde
CID 156798922
3-(5-piperidin-4-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 167293608
3-(3-chloro-5-piperidin-4-ylindazol-1-yl)piperidine-2,6-dione
CID 178017573
3-[3-methyl-5-[1-(methylaminomethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168900516
2-(2,6-dioxopiperidin-3-yl)-5-piperidin-4-ylisoindole-1,3-dione;ethane
CID 142367515
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
3-[6-[1-(4-methylcyclohexyl)piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 172589997
ethane;3-(4-fluoro-3-methyl-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170952758

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione (CID 167470969) is 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)n(C3CCOCC3)c3cc(C4CCNCC4)ccc32)C(=O)N1.
What is the InChIKey of 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is BRCTUAAAQLJJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-20-4-3-18(21(28)24-20)26-17-2-1-15(14-5-9-23-10-6-14)13-19(17)25(22(26)29)16-7-11-30-12-8-16/h1-2,13-14,16,18,23H,3-12H2,(H,24,27,28).
What are the key properties of 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-4-yl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167470969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).