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

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

6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220117) 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-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	3220117
Molecular Formula	C25H31N3O4
Molecular Weight	437.54 g/mol
Exact Mass	437.23
IUPAC Name	6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CC(C)(C)NC(=O)C1N(C2CC2)C(=O)C2C(C(=O)NCc3ccccc3)C3(C)C=CC21O3
InChI	InChI=1S/C25H31N3O4/c1-23(2,3)27-21(30)19-25-13-12-24(4,32-25)17(18(25)22(31)28(19)16-10-11-16)20(29)26-14-15-8-6-5-7-9-15/h5-9,12-13,16-19H,10-11,14H2,1-4H3,(H,26,29)(H,27,30)
InChIKey	GPZXGGBASFZSHN-UHFFFAOYSA-N
XLogP	1.92
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-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-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220117) is 6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-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-3-cyclopropyl-7-methyl-4-oxo-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-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)(C)NC(=O)C1N(C2CC2)C(=O)C2C(C(=O)NCc3ccccc3)C3(C)C=CC21O3.

What is the InChIKey of 6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is GPZXGGBASFZSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-23(2,3)27-21(30)19-25-13-12-24(4,32-25)17(18(25)22(31)28(19)16-10-11-16)20(29)26-14-15-8-6-5-7-9-15/h5-9,12-13,16-19H,10-11,14H2,1-4H3,(H,26,29)(H,27,30).

What are the key properties of 6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-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 1.92, 5 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-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3220117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).