8-methyl-4-[[3-[(8-methyl-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

C28H28N2O4 — CID 58507690

IUPAC8-methyl-4-[[3-[(8-methyl-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
SMILESCC1=CC2CC1C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=C(C)C(C6)C5C4=O)c3)C(=O)C21
InChIInChI=1S/C28H28N2O4/c1-13-6-17-9-19(13)23-21(17)25(31)29(27(23)33)11-15-4-3-5-16(8-15)12-30-26(32)22-18-7-14(2)20(10-18)24(22)28(30)34/h3-8,17-24H,9-12H2,1-2H3
InChIKeyQEYBXDJQIFMGGB-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.08
Rot. Bonds4

About 8-methyl-4-[[3-[(8-methyl-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-methyl-4-[[3-[(8-methyl-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 58507690) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 8-methyl-4-[[3-[(8-methyl-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-methyl-4-[[3-[(8-methyl-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 CID58507690
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name8-methyl-4-[[3-[(8-methyl-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
SMILESCC1=CC2CC1C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=C(C)C(C6)C5C4=O)c3)C(=O)C21
InChIInChI=1S/C28H28N2O4/c1-13-6-17-9-19(13)23-21(17)25(31)29(27(23)33)11-15-4-3-5-16(8-15)12-30-26(32)22-18-7-14(2)20(10-18)24(22)28(30)34/h3-8,17-24H,9-12H2,1-2H3
InChIKeyQEYBXDJQIFMGGB-UHFFFAOYSA-N
XLogP3.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.08
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-methyl-4-[[3-[(8-methyl-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-(diphenylmethylene)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871449
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-(2-(4-benzylpiperazin-1-yl)-2-oxoethyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2906056
2-benzyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2836808
2-(1-phenylethyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2932919
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
10-(1-Methylethylidene)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione
CID 3368647
N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 3713210

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-[[3-[(8-methyl-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-methyl-4-[[3-[(8-methyl-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 58507690) is 8-methyl-4-[[3-[(8-methyl-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-methyl-4-[[3-[(8-methyl-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-methyl-4-[[3-[(8-methyl-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 CC1=CC2CC1C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=C(C)C(C6)C5C4=O)c3)C(=O)C21.
What is the InChIKey of 8-methyl-4-[[3-[(8-methyl-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 QEYBXDJQIFMGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-13-6-17-9-19(13)23-21(17)25(31)29(27(23)33)11-15-4-3-5-16(8-15)12-30-26(32)22-18-7-14(2)20(10-18)24(22)28(30)34/h3-8,17-24H,9-12H2,1-2H3.
What are the key properties of 8-methyl-4-[[3-[(8-methyl-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-methyl-4-[[3-[(8-methyl-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 456.54 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-[[3-[(8-methyl-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 58507690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).