N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide

C20H22N2O3 — CID 5191098

IUPACN-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H22N2O3/c1-21(12-13-5-3-2-4-6-13)16(23)9-10-22-19(24)17-14-7-8-15(11-14)18(17)20(22)25/h2-8,14-15,17-18H,9-12H2,1H3
InChIKeyKKCZHSZYZJIMHG-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.84
Rot. Bonds5

About N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide

N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide (PubChem CID 5191098) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide
PubChem CID5191098
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H22N2O3/c1-21(12-13-5-3-2-4-6-13)16(23)9-10-22-19(24)17-14-7-8-15(11-14)18(17)20(22)25/h2-8,14-15,17-18H,9-12H2,1H3
InChIKeyKKCZHSZYZJIMHG-UHFFFAOYSA-N
XLogP1.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[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'-(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
2-[1-Oxo-3-phenyl-1-(1-piperidinyl)-2-propanyl]-3A,4,7,7A-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2925123
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2950407
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
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-1,2,3,4-tetrahydronaphthalen-1-ylpropanamide
CID 3235764
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 3239481
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide?
The IUPAC name of N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide (CID 5191098) is N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide is CN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide?
The InChIKey is KKCZHSZYZJIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-21(12-13-5-3-2-4-6-13)16(23)9-10-22-19(24)17-14-7-8-15(11-14)18(17)20(22)25/h2-8,14-15,17-18H,9-12H2,1H3.
What are the key properties of N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide?
N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide has a molecular weight of 338.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylpropanamide is sourced from PubChem (CID 5191098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).