phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate

C34H26N2O5 — CID 3290944

IUPACphenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1
InChIInChI=1S/C34H26N2O5/c1-19-7-14-27-25(15-19)26(34(40)41-18-29(37)21-5-3-2-4-6-21)17-28(35-27)20-10-12-24(13-11-20)36-32(38)30-22-8-9-23(16-22)31(30)33(36)39/h2-15,17,22-23,30-31H,16,18H2,1H3
InChIKeyVTSHTZNUAUVHCX-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.56
Rot. Bonds6

About phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate

phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 3290944) has the molecular formula C34H26N2O5 and a molecular weight of 542.59 g/mol. Its IUPAC name is phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Namephenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
PubChem CID3290944
Molecular FormulaC34H26N2O5
Molecular Weight542.59 g/mol
Exact Mass542.18
IUPAC Namephenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1
InChIInChI=1S/C34H26N2O5/c1-19-7-14-27-25(15-19)26(34(40)41-18-29(37)21-5-3-2-4-6-21)17-28(35-27)20-10-12-24(13-11-20)36-32(38)30-22-8-9-23(16-22)31(30)33(36)39/h2-15,17,22-23,30-31H,16,18H2,1H3
InChIKeyVTSHTZNUAUVHCX-UHFFFAOYSA-N
XLogP5.56
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4142369
phenacyl 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
CID 98106419
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 5244074
[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
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4068691
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-bromophenyl)-2-oxoethyl] 6-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4532897
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 5085860
[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
[2-(4-methylphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5244060
phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 4067730

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate?
The IUPAC name of 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) is phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate.
What is the SMILES notation for phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate?
The canonical SMILES for phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1.
What is the InChIKey of phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate?
The InChIKey is VTSHTZNUAUVHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O5/c1-19-7-14-27-25(15-19)26(34(40)41-18-29(37)21-5-3-2-4-6-21)17-28(35-27)20-10-12-24(13-11-20)36-32(38)30-22-8-9-23(16-22)31(30)33(36)39/h2-15,17,22-23,30-31H,16,18H2,1H3.
What are the key properties of phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate?
phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3290944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).