2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid

C16H15BrN4O5 — CID 166151719

IUPAC2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid
SMILESCc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(Br)cc2n1CC(=O)O
InChIInChI=1S/C16H15BrN4O5/c1-7-18-14-9(4-8(17)5-11(14)21(7)6-13(23)24)15(25)19-10-2-3-12(22)20-16(10)26/h4-5,10H,2-3,6H2,1H3,(H,19,25)(H,23,24)(H,20,22,26)
InChIKeyVAPYYJPSHMXCMA-UHFFFAOYSA-N
MW423.22 g/mol
LogP0.73
Rot. Bonds4

About 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid

2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid (PubChem CID 166151719) has the molecular formula C16H15BrN4O5 and a molecular weight of 423.22 g/mol. Its IUPAC name is 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid
PubChem CID166151719
Molecular FormulaC16H15BrN4O5
Molecular Weight423.22 g/mol
Exact Mass422.02
IUPAC Name2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid
SMILESCc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(Br)cc2n1CC(=O)O
InChIInChI=1S/C16H15BrN4O5/c1-7-18-14-9(4-8(17)5-11(14)21(7)6-13(23)24)15(25)19-10-2-3-12(22)20-16(10)26/h4-5,10H,2-3,6H2,1H3,(H,19,25)(H,23,24)(H,20,22,26)
InChIKeyVAPYYJPSHMXCMA-UHFFFAOYSA-N
XLogP0.73
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-1H-benzoimidazole-4-carboxylic acid (1-butyl-piperidin-4-ylmethyl)-amide
CID 11014701
N-(4-bromophenyl)-2-ethyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxamide
CID 53148686
N-(3-bromophenyl)-2-ethyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxamide
CID 71842651
6-bromo-N-[(2-methylpyrimidin-4-yl)methyl]-1H-benzimidazole-4-carboxamide
CID 119051603
3-benzyl-1-(6-bromo-1H-benzimidazole-4-carbonyl)imidazolidin-4-one
CID 137972587
8-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-6-carboxamide
CID 177662073
6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 159001612
Tert-butyl 3-[4-[bis(2-methoxyethyl)carbamoyl]-6-bromo-1,3-diethylbenzimidazol-3-ium-2-yl]propanoate;2,2,2-trifluoroacetate
CID 161551197
N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methyl-1-(2-oxoethyl)benzimidazole-4-carboxamide
CID 166152189
2-[4-[(2,6-Dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]acetic acid
CID 166152236
2-[4-[(2,6-Dioxopiperidin-3-yl)carbamoyl]-5-fluoro-2-methylbenzimidazol-1-yl]acetic acid
CID 166152368
Tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]acetate
CID 166152635

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid (CID 166151719) is 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid is Cc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(Br)cc2n1CC(=O)O.
What is the InChIKey of 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid?
The InChIKey is VAPYYJPSHMXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O5/c1-7-18-14-9(4-8(17)5-11(14)21(7)6-13(23)24)15(25)19-10-2-3-12(22)20-16(10)26/h4-5,10H,2-3,6H2,1H3,(H,19,25)(H,23,24)(H,20,22,26).
What are the key properties of 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid?
2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid has a molecular weight of 423.22 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 166151719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).