1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one

C21H26N4O4 — CID 164567754

IUPAC1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one
SMILESCn1c(=O)n(C2CCC(=O)NC2O)c2cccc(C#CCOC3CCNCC3)c21
InChIInChI=1S/C21H26N4O4/c1-24-19-14(5-3-13-29-15-9-11-22-12-10-15)4-2-6-16(19)25(21(24)28)17-7-8-18(26)23-20(17)27/h2,4,6,15,17,20,22,27H,7-13H2,1H3,(H,23,26)
InChIKeyAFRIXQQXPPKZJA-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.23
Rot. Bonds3

About 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one

1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one (PubChem CID 164567754) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one
PubChem CID164567754
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one
SMILESCn1c(=O)n(C2CCC(=O)NC2O)c2cccc(C#CCOC3CCNCC3)c21
InChIInChI=1S/C21H26N4O4/c1-24-19-14(5-3-13-29-15-9-11-22-12-10-15)4-2-6-16(19)25(21(24)28)17-7-8-18(26)23-20(17)27/h2,4,6,15,17,20,22,27H,7-13H2,1H3,(H,23,26)
InChIKeyAFRIXQQXPPKZJA-UHFFFAOYSA-N
XLogP0.23
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120703
tert-butyl (3R)-3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]pyrrolidine-1-carboxylate
CID 138728350
3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
3-[4-[3-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168931828
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 159594331
4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine
CID 178055558
[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate
CID 138695812
1-methyl-3-[3-methyl-2-oxo-4-(3-piperidin-4-yloxypropyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599446
benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate
CID 166118627
tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate
CID 138728338
3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170085058

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one?
The IUPAC name of 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one (CID 164567754) is 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one.
What is the SMILES notation for 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one?
The canonical SMILES for 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one is Cn1c(=O)n(C2CCC(=O)NC2O)c2cccc(C#CCOC3CCNCC3)c21.
What is the InChIKey of 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one?
The InChIKey is AFRIXQQXPPKZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-24-19-14(5-3-13-29-15-9-11-22-12-10-15)4-2-6-16(19)25(21(24)28)17-7-8-18(26)23-20(17)27/h2,4,6,15,17,20,22,27H,7-13H2,1H3,(H,23,26).
What are the key properties of 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one?
1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one has a molecular weight of 398.46 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one is sourced from PubChem (CID 164567754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).