4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H17NO2 — CID 6457420

IUPAC4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C17H17NO2/c1-10-2-4-11(5-3-10)9-18-16(19)14-12-6-7-13(8-12)15(14)17(18)20/h2-7,12-15H,8-9H2,1H3
InChIKeyFFGUIZCYRALKRW-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.30
Rot. Bonds2

About 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6457420) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6457420
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C17H17NO2/c1-10-2-4-11(5-3-10)9-18-16(19)14-12-6-7-13(8-12)15(14)17(18)20/h2-7,12-15H,8-9H2,1H3
InChIKeyFFGUIZCYRALKRW-UHFFFAOYSA-N
XLogP2.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4'-(2-Phenylethyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione
CID 2856677
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
5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2971730
2-{2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3240992
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 3243722
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
1-Benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
CID 5309856
2-(2-(4-benzylpiperazin-1-yl)-2-oxoethyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2906056
1-Benzyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2849902
2-benzyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 250491

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6457420) is 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FFGUIZCYRALKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-10-2-4-11(5-3-10)9-18-16(19)14-12-6-7-13(8-12)15(14)17(18)20/h2-7,12-15H,8-9H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 267.33 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6457420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).