(1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

C28H25NO5 — CID 3845679

IUPAC(1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESCCC(OC(=O)c1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1)C(=O)c1ccccc1
InChIInChI=1S/C28H25NO5/c1-2-22(25(30)15-7-4-3-5-8-15)34-28(33)16-9-6-10-17(13-16)29-26(31)23-18-11-12-19(21-14-20(18)21)24(23)27(29)32/h3-13,18-24H,2,14H2,1H3
InChIKeyIRDFYHRHEDFVMV-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.06
Rot. Bonds6

About (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

(1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (PubChem CID 3845679) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
PubChem CID3845679
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name(1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESCCC(OC(=O)c1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1)C(=O)c1ccccc1
InChIInChI=1S/C28H25NO5/c1-2-22(25(30)15-7-4-3-5-8-15)34-28(33)16-9-6-10-17(13-16)29-26(31)23-18-11-12-19(21-14-20(18)21)24(23)27(29)32/h3-13,18-24H,2,14H2,1H3
InChIKeyIRDFYHRHEDFVMV-UHFFFAOYSA-N
XLogP4.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98183791
[(2S)-1-oxo-1-phenylbutan-2-yl] 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124720907
[(2R)-1-oxo-1-phenylbutan-2-yl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98183775
ethyl 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124723733
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98127079
(2-methylphenyl) 3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124717335
(1-oxo-1-phenylbutan-2-yl) 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3441654
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
(4-ethylphenyl) 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124714128
(4-ethylphenyl) 3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98284589
(2-acetylphenyl) 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124715624

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The IUPAC name of (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (CID 3845679) is (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.
What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is CCC(OC(=O)c1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The InChIKey is IRDFYHRHEDFVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-2-22(25(30)15-7-4-3-5-8-15)34-28(33)16-9-6-10-17(13-16)29-26(31)23-18-11-12-19(21-14-20(18)21)24(23)27(29)32/h3-13,18-24H,2,14H2,1H3.
What are the key properties of (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
(1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate has a molecular weight of 455.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is sourced from PubChem (CID 3845679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).