4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C61H42N4O9 — CID 20677740

IUPAC4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C61H42N4O9/c66-53(39-13-23-45-47(29-39)56(69)62(54(45)67)41-15-1-31(2-16-41)25-33-5-19-43(20-6-33)64-58(71)49-35-9-10-36(27-35)50(49)59(64)72)40-14-24-46-48(30-40)57(70)63(55(46)68)42-17-3-32(4-18-42)26-34-7-21-44(22-8-34)65-60(73)51-37-11-12-38(28-37)52(51)61(65)74/h1-24,29-30,35-38,49-52H,25-28H2
InChIKeyUVUIMSLQDCFAPV-UHFFFAOYSA-N
MW975.03 g/mol
LogP8.32
Rot. Bonds10

About 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 20677740) has the molecular formula C61H42N4O9 and a molecular weight of 975.03 g/mol. Its IUPAC name is 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID20677740
Molecular FormulaC61H42N4O9
Molecular Weight975.03 g/mol
Exact Mass974.30
IUPAC Name4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C61H42N4O9/c66-53(39-13-23-45-47(29-39)56(69)62(54(45)67)41-15-1-31(2-16-41)25-33-5-19-43(20-6-33)64-58(71)49-35-9-10-36(27-35)50(49)59(64)72)40-14-24-46-48(30-40)57(70)63(55(46)68)42-17-3-32(4-18-42)26-34-7-21-44(22-8-34)65-60(73)51-37-11-12-38(28-37)52(51)61(65)74/h1-24,29-30,35-38,49-52H,25-28H2
InChIKeyUVUIMSLQDCFAPV-UHFFFAOYSA-N
XLogP8.32
TPSA166.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.03
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 20677740) is 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cc1)C2=O.
What is the InChIKey of 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UVUIMSLQDCFAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N4O9/c66-53(39-13-23-45-47(29-39)56(69)62(54(45)67)41-15-1-31(2-16-41)25-33-5-19-43(20-6-33)64-58(71)49-35-9-10-36(27-35)50(49)59(64)72)40-14-24-46-48(30-40)57(70)63(55(46)68)42-17-3-32(4-18-42)26-34-7-21-44(22-8-34)65-60(73)51-37-11-12-38(28-37)52(51)61(65)74/h1-24,29-30,35-38,49-52H,25-28H2.
What are the key properties of 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 975.03 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[5-[2-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 20677740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).