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

C23H33N3O4 — CID 3220072

IUPAC2-N-tert-butyl-6-N-cyclohexyl-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)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C23H33N3O4/c1-5-13-26-18(20(28)25-22(2,3)4)23-12-11-15(30-23)16(17(23)21(26)29)19(27)24-14-9-7-6-8-10-14/h5,11-12,14-18H,1,6-10,13H2,2-4H3,(H,24,27)(H,25,28)
InChIKeyIMPKGEDPKCNLJL-UHFFFAOYSA-N
MW415.53 g/mol
LogP1.69
Rot. Bonds5

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

2-N-tert-butyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220072) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-N-tert-butyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID3220072
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name2-N-tert-butyl-6-N-cyclohexyl-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)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C23H33N3O4/c1-5-13-26-18(20(28)25-22(2,3)4)23-12-11-15(30-23)16(17(23)21(26)29)19(27)24-14-9-7-6-8-10-14/h5,11-12,14-18H,1,6-10,13H2,2-4H3,(H,24,27)(H,25,28)
InChIKeyIMPKGEDPKCNLJL-UHFFFAOYSA-N
XLogP1.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.69
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 2-N-tert-butyl-6-N-cyclohexyl-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 2-N-tert-butyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220072) is 2-N-tert-butyl-6-N-cyclohexyl-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 2-N-tert-butyl-6-N-cyclohexyl-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 2-N-tert-butyl-6-N-cyclohexyl-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)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC(C)(C)C.
What is the InChIKey of 2-N-tert-butyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is IMPKGEDPKCNLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-5-13-26-18(20(28)25-22(2,3)4)23-12-11-15(30-23)16(17(23)21(26)29)19(27)24-14-9-7-6-8-10-14/h5,11-12,14-18H,1,6-10,13H2,2-4H3,(H,24,27)(H,25,28).
What are the key properties of 2-N-tert-butyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
2-N-tert-butyl-6-N-cyclohexyl-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 415.53 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-N-cyclohexyl-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 3220072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).