3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

C23H22BrN3O4 — CID 164566952

IUPAC3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(n3c(=O)n(C4CC4)c4c(Br)cccc43)C2=O)cc1
InChIInChI=1S/C23H22BrN3O4/c1-31-16-9-5-14(6-10-16)13-25-20(28)12-11-19(22(25)29)27-18-4-2-3-17(24)21(18)26(23(27)30)15-7-8-15/h2-6,9-10,15,19H,7-8,11-13H2,1H3
InChIKeyDSVZMSQFSKBUDS-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.80
Rot. Bonds5

About 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (PubChem CID 164566952) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
PubChem CID164566952
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(n3c(=O)n(C4CC4)c4c(Br)cccc43)C2=O)cc1
InChIInChI=1S/C23H22BrN3O4/c1-31-16-9-5-14(6-10-16)13-25-20(28)12-11-19(22(25)29)27-18-4-2-3-17(24)21(18)26(23(27)30)15-7-8-15/h2-6,9-10,15,19H,7-8,11-13H2,1H3
InChIKeyDSVZMSQFSKBUDS-UHFFFAOYSA-N
XLogP3.80
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 138694206
3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 169121013
(1R,5S)-6-tert-butyl-3-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 155438816
2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid
CID 138695854
3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3,5-dimethyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 170262359
6-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 177302355
tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
CID 164567388
4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 170327222
3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde
CID 177302294
1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
CID 171598711
3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 167288819
3-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 177301914

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The IUPAC name of 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (CID 164566952) is 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The canonical SMILES for 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is COc1ccc(CN2C(=O)CCC(n3c(=O)n(C4CC4)c4c(Br)cccc43)C2=O)cc1.
What is the InChIKey of 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The InChIKey is DSVZMSQFSKBUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-31-16-9-5-14(6-10-16)13-25-20(28)12-11-19(22(25)29)27-18-4-2-3-17(24)21(18)26(23(27)30)15-7-8-15/h2-6,9-10,15,19H,7-8,11-13H2,1H3.
What are the key properties of 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione has a molecular weight of 484.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 164566952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).