3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide

C21H24N2O3 — CID 54774900

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1C(CC(=O)N(C)C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H24N2O3/c1-12-6-4-5-7-15(12)16(11-17(24)22(2)3)23-20(25)18-13-8-9-14(10-13)19(18)21(23)26/h4-9,13-14,16,18-19H,10-11H2,1-3H3
InChIKeySCZMJFLATKGINV-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.32
Rot. Bonds4

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide (PubChem CID 54774900) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
PubChem CID54774900
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1C(CC(=O)N(C)C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H24N2O3/c1-12-6-4-5-7-15(12)16(11-17(24)22(2)3)23-20(25)18-13-8-9-14(10-13)19(18)21(23)26/h4-9,13-14,16,18-19H,10-11H2,1-3H3
InChIKeySCZMJFLATKGINV-UHFFFAOYSA-N
XLogP2.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide (CID 54774900) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide is Cc1ccccc1C(CC(=O)N(C)C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide?
The InChIKey is SCZMJFLATKGINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-12-6-4-5-7-15(12)16(11-17(24)22(2)3)23-20(25)18-13-8-9-14(10-13)19(18)21(23)26/h4-9,13-14,16,18-19H,10-11H2,1-3H3.
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide has a molecular weight of 352.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 54774900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).