4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide

C26H27BrN4O7 — CID 3779580

IUPAC4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(Br)cc1C1C2C(=O)N(C3CCCCC3)C(=O)C2ON1Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27BrN4O7/c1-37-20-10-9-16(27)12-18(20)22-21-23(26(34)30(25(21)33)17-5-3-2-4-6-17)38-29(22)13-15-8-7-14(24(28)32)11-19(15)31(35)36/h7-12,17,21-23H,2-6,13H2,1H3,(H2,28,32)
InChIKeyUHPYRNBGGNYHLL-UHFFFAOYSA-N
MW587.43 g/mol
LogP3.64
Rot. Bonds7

About 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide

4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide (PubChem CID 3779580) has the molecular formula C26H27BrN4O7 and a molecular weight of 587.43 g/mol. Its IUPAC name is 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide
PubChem CID3779580
Molecular FormulaC26H27BrN4O7
Molecular Weight587.43 g/mol
Exact Mass586.11
IUPAC Name4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(Br)cc1C1C2C(=O)N(C3CCCCC3)C(=O)C2ON1Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27BrN4O7/c1-37-20-10-9-16(27)12-18(20)22-21-23(26(34)30(25(21)33)17-5-3-2-4-6-17)38-29(22)13-15-8-7-14(24(28)32)11-19(15)31(35)36/h7-12,17,21-23H,2-6,13H2,1H3,(H2,28,32)
InChIKeyUHPYRNBGGNYHLL-UHFFFAOYSA-N
XLogP3.64
TPSA145.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3669433
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 97256310
4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 98762367
6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 23848036
1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3751211
4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 124734269
(3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98178173
4-ethyl-3-nitrobenzamide
CID 57169483
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80662603
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide (CID 3779580) is 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide is COc1ccc(Br)cc1C1C2C(=O)N(C3CCCCC3)C(=O)C2ON1Cc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide?
The InChIKey is UHPYRNBGGNYHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O7/c1-37-20-10-9-16(27)12-18(20)22-21-23(26(34)30(25(21)33)17-5-3-2-4-6-17)38-29(22)13-15-8-7-14(24(28)32)11-19(15)31(35)36/h7-12,17,21-23H,2-6,13H2,1H3,(H2,28,32).
What are the key properties of 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide?
4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide has a molecular weight of 587.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 3779580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).