4-[[4-[(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

C26H24N2O4 — CID 2835780

IUPAC4-[[4-[(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
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1Cc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C26H24N2O4/c29-23-19-15-5-6-16(9-15)20(19)24(30)27(23)11-13-1-2-14(4-3-13)12-28-25(31)21-17-7-8-18(10-17)22(21)26(28)32/h1-8,15-22H,9-12H2
InChIKeyUUOMSRLCASBMJS-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.30
Rot. Bonds4

About 4-[[4-[(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

4-[[4-[(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 2835780) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[[4-[(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 Name4-[[4-[(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 CID2835780
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name4-[[4-[(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
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1Cc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C26H24N2O4/c29-23-19-15-5-6-16(9-15)20(19)24(30)27(23)11-13-1-2-14(4-3-13)12-28-25(31)21-17-7-8-18(10-17)22(21)26(28)32/h1-8,15-22H,9-12H2
InChIKeyUUOMSRLCASBMJS-UHFFFAOYSA-N
XLogP2.30
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.30
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-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

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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
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
2-benzylhexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 4523585
N-benzyl-N-butyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 4608154
2-benzyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2836808
2-benzyl-3a-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2900942
N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 3713210
2-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-3A,4,7,7A-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 5159100
(1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 681423
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
rel-(3aR,4R,7S,7aS)-2-benzyl-8-(1-methylethylidene)hexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 639348

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(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 4-[[4-[(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 2835780) is 4-[[4-[(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 4-[[4-[(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 4-[[4-[(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 O=C1C2C3C=CC(C3)C2C(=O)N1Cc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 4-[[4-[(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 UUOMSRLCASBMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c29-23-19-15-5-6-16(9-15)20(19)24(30)27(23)11-13-1-2-14(4-3-13)12-28-25(31)21-17-7-8-18(10-17)22(21)26(28)32/h1-8,15-22H,9-12H2.
What are the key properties of 4-[[4-[(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?
4-[[4-[(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 428.49 g/mol, XLogP of 2.30, 4 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-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 2835780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).