6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C25H31N3O4 — CID 648478

IUPAC6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC=CCN1C(=O)C2C(C(=O)NCc3ccccc3)C3(C)C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C25H31N3O4/c1-6-14-28-19(21(30)27-23(2,3)4)25-13-12-24(5,32-25)17(18(25)22(28)31)20(29)26-15-16-10-8-7-9-11-16/h6-13,17-19H,1,14-15H2,2-5H3,(H,26,29)(H,27,30)
InChIKeyVJJZMDLBYUEGEN-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.94
Rot. Bonds6

About 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 648478) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID648478
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC=CCN1C(=O)C2C(C(=O)NCc3ccccc3)C3(C)C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C25H31N3O4/c1-6-14-28-19(21(30)27-23(2,3)4)25-13-12-24(5,32-25)17(18(25)22(28)31)20(29)26-15-16-10-8-7-9-11-16/h6-13,17-19H,1,14-15H2,2-5H3,(H,26,29)(H,27,30)
InChIKeyVJJZMDLBYUEGEN-UHFFFAOYSA-N
XLogP1.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 648478) is 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C=CCN1C(=O)C2C(C(=O)NCc3ccccc3)C3(C)C=CC2(O3)C1C(=O)NC(C)(C)C.
What is the InChIKey of 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is VJJZMDLBYUEGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-6-14-28-19(21(30)27-23(2,3)4)25-13-12-24(5,32-25)17(18(25)22(28)31)20(29)26-15-16-10-8-7-9-11-16/h6-13,17-19H,1,14-15H2,2-5H3,(H,26,29)(H,27,30).
What are the key properties of 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 437.54 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-tert-butyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 648478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).