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

C32H32N2O4 — CID 22917902

IUPAC4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC12C=CC(C1)C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=CC(CC=C)(C6)C5C4=O)c3)C(=O)C12
InChIInChI=1S/C32H32N2O4/c1-3-10-31-12-8-21(15-31)23-25(31)29(37)33(27(23)35)17-19-6-5-7-20(14-19)18-34-28(36)24-22-9-13-32(16-22,11-4-2)26(24)30(34)38/h3-9,12-14,21-26H,1-2,10-11,15-18H2
InChIKeyMGOTTZBAFIFJGT-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.19
Rot. Bonds8

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

4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 22917902) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID22917902
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC12C=CC(C1)C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=CC(CC=C)(C6)C5C4=O)c3)C(=O)C12
InChIInChI=1S/C32H32N2O4/c1-3-10-31-12-8-21(15-31)23-25(31)29(37)33(27(23)35)17-19-6-5-7-20(14-19)18-34-28(36)24-22-9-13-32(16-22,11-4-2)26(24)30(34)38/h3-9,12-14,21-26H,1-2,10-11,15-18H2
InChIKeyMGOTTZBAFIFJGT-UHFFFAOYSA-N
XLogP4.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.19
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 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 22917902) is 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCC12C=CC(C1)C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=CC(CC=C)(C6)C5C4=O)c3)C(=O)C12.
What is the InChIKey of 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MGOTTZBAFIFJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-3-10-31-12-8-21(15-31)23-25(31)29(37)33(27(23)35)17-19-6-5-7-20(14-19)18-34-28(36)24-22-9-13-32(16-22,11-4-2)26(24)30(34)38/h3-9,12-14,21-26H,1-2,10-11,15-18H2.
What are the key properties of 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 508.62 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 22917902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).