4-[[4-[(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 22917891

IUPAC4-[[4-[(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(Cc3ccc(CN4C(=O)C5C6C=CC(CC=C)(C6)C5C4=O)cc3)C(=O)C12
InChIInChI=1S/C32H32N2O4/c1-3-11-31-13-9-21(15-31)23-25(31)29(37)33(27(23)35)17-19-5-7-20(8-6-19)18-34-28(36)24-22-10-14-32(16-22,12-4-2)26(24)30(34)38/h3-10,13-14,21-26H,1-2,11-12,15-18H2
InChIKeyOQINGPDZUZIKLH-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.19
Rot. Bonds8

About 4-[[4-[(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-[[4-[(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 22917891) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[[4-[(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-[[4-[(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 CID22917891
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name4-[[4-[(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(Cc3ccc(CN4C(=O)C5C6C=CC(CC=C)(C6)C5C4=O)cc3)C(=O)C12
InChIInChI=1S/C32H32N2O4/c1-3-11-31-13-9-21(15-31)23-25(31)29(37)33(27(23)35)17-19-5-7-20(8-6-19)18-34-28(36)24-22-10-14-32(16-22,12-4-2)26(24)30(34)38/h3-10,13-14,21-26H,1-2,11-12,15-18H2
InChIKeyOQINGPDZUZIKLH-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-[[4-[(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

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

Launch Full Analysis

Related Compounds

4-[[Benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 648809
2,2'-(benzene-1,4-diyldimethanediyl)bis(3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione)
CID 2835780
2-benzyl-3a-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2900942
2,2'-[(Benzylimino)bis(methylene)]bishexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3122303
4-Benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.0(2),]dec-8-ene-3,5-dione
CID 3632590
(3aR,4S,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-1H-spiro[4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 16409800
(1S,2R,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11877306
(1S,7R)-4-benzyl-2-[(1R,4S)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134867100
(1S,2R,6S,7R)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 101757445
2-benzyl-5-phenylhexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2949632
2-(4-methylbenzyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 6457420
4-Benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22406003

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(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-[[4-[(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 22917891) is 4-[[4-[(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-[[4-[(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-[[4-[(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(Cc3ccc(CN4C(=O)C5C6C=CC(CC=C)(C6)C5C4=O)cc3)C(=O)C12.
What is the InChIKey of 4-[[4-[(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 OQINGPDZUZIKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-3-11-31-13-9-21(15-31)23-25(31)29(37)33(27(23)35)17-19-5-7-20(8-6-19)18-34-28(36)24-22-10-14-32(16-22,12-4-2)26(24)30(34)38/h3-10,13-14,21-26H,1-2,11-12,15-18H2.
What are the key properties of 4-[[4-[(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-[[4-[(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-[[4-[(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 22917891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).