1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C45H41NO4 — CID 135137356

IUPAC1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=Cc1ccc(CCC2=CC3CC2C2C(=O)C(c4cccc(N5C(=O)C6C7C=CC(CCc8ccc(C=C)cc8)(C7)C6C5=O)c4)C(=O)C32)cc1
InChIInChI=1S/C45H41NO4/c1-3-26-8-12-28(13-9-26)16-17-30-22-33-24-35(30)39-36(33)41(47)38(42(39)48)31-6-5-7-34(23-31)46-43(49)37-32-19-21-45(25-32,40(37)44(46)50)20-18-29-14-10-27(4-2)11-15-29/h3-15,19,21-23,32-33,35-40H,1-2,16-18,20,24-25H2
InChIKeyLEXIPFSYBKXOKO-UHFFFAOYSA-N
MW659.83 g/mol
LogP7.96
Rot. Bonds10

About 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135137356) has the molecular formula C45H41NO4 and a molecular weight of 659.83 g/mol. Its IUPAC name is 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135137356
Molecular FormulaC45H41NO4
Molecular Weight659.83 g/mol
Exact Mass659.30
IUPAC Name1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=Cc1ccc(CCC2=CC3CC2C2C(=O)C(c4cccc(N5C(=O)C6C7C=CC(CCc8ccc(C=C)cc8)(C7)C6C5=O)c4)C(=O)C32)cc1
InChIInChI=1S/C45H41NO4/c1-3-26-8-12-28(13-9-26)16-17-30-22-33-24-35(30)39-36(33)41(47)38(42(39)48)31-6-5-7-34(23-31)46-43(49)37-32-19-21-45(25-32,40(37)44(46)50)20-18-29-14-10-27(4-2)11-15-29/h3-15,19,21-23,32-33,35-40H,1-2,16-18,20,24-25H2
InChIKeyLEXIPFSYBKXOKO-UHFFFAOYSA-N
XLogP7.96
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135194460
4-[4-(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22917893
1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67741116
8-but-3-en-2-yl-4-[[3-[(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 149484392
4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane
CID 161334399
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
1,3-bis[2-(4-ethenylphenyl)ethyl]benzene
CID 20738929
4-[4-(2-hydroxyethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 61221981
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639121
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] prop-2-enoate
CID 544448
[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate
CID 23306279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135137356) is 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=Cc1ccc(CCC2=CC3CC2C2C(=O)C(c4cccc(N5C(=O)C6C7C=CC(CCc8ccc(C=C)cc8)(C7)C6C5=O)c4)C(=O)C32)cc1.
What is the InChIKey of 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LEXIPFSYBKXOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41NO4/c1-3-26-8-12-28(13-9-26)16-17-30-22-33-24-35(30)39-36(33)41(47)38(42(39)48)31-6-5-7-34(23-31)46-43(49)37-32-19-21-45(25-32,40(37)44(46)50)20-18-29-14-10-27(4-2)11-15-29/h3-15,19,21-23,32-33,35-40H,1-2,16-18,20,24-25H2.
What are the key properties of 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 659.83 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethenylphenyl)ethyl]-4-[3-[8-[2-(4-ethenylphenyl)ethyl]-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135137356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).