phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate

C33H25BrN2O5 — CID 4067730

IUPACphenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)nc2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C33H25BrN2O5/c34-22-10-13-26-24(15-22)25(33(40)41-17-28(37)19-4-2-1-3-5-19)16-27(35-26)18-8-11-23(12-9-18)36-31(38)29-20-6-7-21(14-20)30(29)32(36)39/h1-5,8-13,15-16,20-21,29-30H,6-7,14,17H2
InChIKeyCOAIOJOLEABWIH-UHFFFAOYSA-N
MW609.48 g/mol
LogP6.24
Rot. Bonds6

About phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate

phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4067730) has the molecular formula C33H25BrN2O5 and a molecular weight of 609.48 g/mol. Its IUPAC name is phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namephenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
PubChem CID4067730
Molecular FormulaC33H25BrN2O5
Molecular Weight609.48 g/mol
Exact Mass608.09
IUPAC Namephenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)nc2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C33H25BrN2O5/c34-22-10-13-26-24(15-22)25(33(40)41-17-28(37)19-4-2-1-3-5-19)16-27(35-26)18-8-11-23(12-9-18)36-31(38)29-20-6-7-21(14-20)30(29)32(36)39/h1-5,8-13,15-16,20-21,29-30H,6-7,14,17H2
InChIKeyCOAIOJOLEABWIH-UHFFFAOYSA-N
XLogP6.24
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate with MolForge

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Related Compounds

phenacyl 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 124719527
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214247
phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 98169250
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214229
[2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4050415
phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 98106263
[2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate
CID 5060811
phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98320289
phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3290944
[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 4229941
[2-(4-methylphenyl)-2-oxoethyl] 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 3604531
(3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 124764433

Frequently Asked Questions

What is the IUPAC name of phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?
The IUPAC name of phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (CID 4067730) is phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)nc2ccc(Br)cc12)c1ccccc1.
What is the InChIKey of phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?
The InChIKey is COAIOJOLEABWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN2O5/c34-22-10-13-26-24(15-22)25(33(40)41-17-28(37)19-4-2-1-3-5-19)16-27(35-26)18-8-11-23(12-9-18)36-31(38)29-20-6-7-21(14-20)30(29)32(36)39/h1-5,8-13,15-16,20-21,29-30H,6-7,14,17H2.
What are the key properties of phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?
phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 609.48 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4067730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).