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

C34H36N2O4 — CID 149484392

IUPAC8-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
SMILESC=CCCC12C=CC(C1)C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=C(C(C)C=C)C(C6)C5C4=O)c3)C(=O)C12
InChIInChI=1S/C34H36N2O4/c1-4-6-11-34-12-10-22(16-34)27-29(34)33(40)36(31(27)38)18-21-9-7-8-20(13-21)17-35-30(37)26-23-14-24(19(3)5-2)25(15-23)28(26)32(35)39/h4-5,7-10,12-14,19,22-23,25-29H,1-2,6,11,15-18H2,3H3
InChIKeyZDWPHSDIWSJBMN-UHFFFAOYSA-N
MW536.67 g/mol
LogP4.83
Rot. Bonds9

About 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

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 (PubChem CID 149484392) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID149484392
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name8-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
SMILESC=CCCC12C=CC(C1)C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=C(C(C)C=C)C(C6)C5C4=O)c3)C(=O)C12
InChIInChI=1S/C34H36N2O4/c1-4-6-11-34-12-10-22(16-34)27-29(34)33(40)36(31(27)38)18-21-9-7-8-20(13-21)17-35-30(37)26-23-14-24(19(3)5-2)25(15-23)28(26)32(35)39/h4-5,7-10,12-14,19,22-23,25-29H,1-2,6,11,15-18H2,3H3
InChIKeyZDWPHSDIWSJBMN-UHFFFAOYSA-N
XLogP4.83
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCC12C=CC(C1)C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=C(C(C)C=C)C(C6)C5C4=O)c3)C(=O)C12.
What is the InChIKey of 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?
The InChIKey is ZDWPHSDIWSJBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-4-6-11-34-12-10-22(16-34)27-29(34)33(40)36(31(27)38)18-21-9-7-8-20(13-21)17-35-30(37)26-23-14-24(19(3)5-2)25(15-23)28(26)32(35)39/h4-5,7-10,12-14,19,22-23,25-29H,1-2,6,11,15-18H2,3H3.
What are the key properties of 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?
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 has a molecular weight of 536.67 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149484392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).