N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide

C19H18N2O5 — CID 3238781

IUPACN-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O5/c22-15(20-12-3-4-13-14(8-12)26-9-25-13)5-6-21-18(23)16-10-1-2-11(7-10)17(16)19(21)24/h1-4,8,10-11,16-17H,5-7,9H2,(H,20,22)
InChIKeySBIJRRLBAYHPGZ-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.55
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide

N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (PubChem CID 3238781) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
PubChem CID3238781
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O5/c22-15(20-12-3-4-13-14(8-12)26-9-25-13)5-6-21-18(23)16-10-1-2-11(7-10)17(16)19(21)24/h1-4,8,10-11,16-17H,5-7,9H2,(H,20,22)
InChIKeySBIJRRLBAYHPGZ-UHFFFAOYSA-N
XLogP1.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (CID 3238781) is N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The InChIKey is SBIJRRLBAYHPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-15(20-12-3-4-13-14(8-12)26-9-25-13)5-6-21-18(23)16-10-1-2-11(7-10)17(16)19(21)24/h1-4,8,10-11,16-17H,5-7,9H2,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide has a molecular weight of 354.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is sourced from PubChem (CID 3238781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).