N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide

C21H24N2O5 — CID 3243274

IUPACN-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
SMILESCOc1ccc(OC)c(NC(=O)CCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C21H24N2O5/c1-27-14-7-8-16(28-2)15(11-14)22-17(24)4-3-9-23-20(25)18-12-5-6-13(10-12)19(18)21(23)26/h5-8,11-13,18-19H,3-4,9-10H2,1-2H3,(H,22,24)
InChIKeyJZNJPIJGUQTLFE-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.23
Rot. Bonds7

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

N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide (PubChem CID 3243274) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
PubChem CID3243274
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
SMILESCOc1ccc(OC)c(NC(=O)CCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C21H24N2O5/c1-27-14-7-8-16(28-2)15(11-14)22-17(24)4-3-9-23-20(25)18-12-5-6-13(10-12)19(18)21(23)26/h5-8,11-13,18-19H,3-4,9-10H2,1-2H3,(H,22,24)
InChIKeyJZNJPIJGUQTLFE-UHFFFAOYSA-N
XLogP2.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 531888
CID 531888
CID 11418453
CID 11418453
CID 694942
CID 694942
CID 4827132
CID 4827132
CID 6464057
CID 6464057
CID 5307882
CID 5307882
CID 656323
CID 656323
CID 531821
CID 531821
CID 2914941
CID 2914941
CID 2978869
CID 2978869
CID 3336069
CID 3336069
CID 3721608
CID 3721608

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide (CID 3243274) is N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide is COc1ccc(OC)c(NC(=O)CCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide?
The InChIKey is JZNJPIJGUQTLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-27-14-7-8-16(28-2)15(11-14)22-17(24)4-3-9-23-20(25)18-12-5-6-13(10-12)19(18)21(23)26/h5-8,11-13,18-19H,3-4,9-10H2,1-2H3,(H,22,24).
What are the key properties of N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide?
N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide has a molecular weight of 384.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide is sourced from PubChem (CID 3243274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).