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

C24H29N3O4 — CID 652361

IUPAC6-N-benzyl-2-N-tert-butyl-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)C3C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C24H29N3O4/c1-5-13-27-19(21(29)26-23(2,3)4)24-12-11-16(31-24)17(18(24)22(27)30)20(28)25-14-15-9-7-6-8-10-15/h5-12,16-19H,1,13-14H2,2-4H3,(H,25,28)(H,26,29)
InChIKeyUFUJVDBLKWSXDI-UHFFFAOYSA-N
MW423.51 g/mol
LogP1.55
Rot. Bonds6

About 6-N-benzyl-2-N-tert-butyl-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-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 652361) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 6-N-benzyl-2-N-tert-butyl-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-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID652361
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name6-N-benzyl-2-N-tert-butyl-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)C3C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C24H29N3O4/c1-5-13-27-19(21(29)26-23(2,3)4)24-12-11-16(31-24)17(18(24)22(27)30)20(28)25-14-15-9-7-6-8-10-15/h5-12,16-19H,1,13-14H2,2-4H3,(H,25,28)(H,26,29)
InChIKeyUFUJVDBLKWSXDI-UHFFFAOYSA-N
XLogP1.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-tert-butyl-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-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 652361) is 6-N-benzyl-2-N-tert-butyl-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-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-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)C3C=CC2(O3)C1C(=O)NC(C)(C)C.
What is the InChIKey of 6-N-benzyl-2-N-tert-butyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is UFUJVDBLKWSXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-5-13-27-19(21(29)26-23(2,3)4)24-12-11-16(31-24)17(18(24)22(27)30)20(28)25-14-15-9-7-6-8-10-15/h5-12,16-19H,1,13-14H2,2-4H3,(H,25,28)(H,26,29).
What are the key properties of 6-N-benzyl-2-N-tert-butyl-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-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 423.51 g/mol, XLogP of 1.55, 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-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 652361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).