2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 22421476) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	22421476
Molecular Formula	C29H39N3O5
Molecular Weight	509.65 g/mol
Exact Mass	509.29
IUPAC Name	2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCOc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCC(C)C)C4C(=O)NC2CCCCC2)cc1
InChI	InChI=1S/C29H39N3O5/c1-4-36-21-12-10-20(11-13-21)30-26(33)23-22-14-16-29(37-22)24(23)28(35)32(17-15-18(2)3)25(29)27(34)31-19-8-6-5-7-9-19/h10-14,16,18-19,22-25H,4-9,15,17H2,1-3H3,(H,30,33)(H,31,34)
InChIKey	SLOIMLPNTLGRRZ-UHFFFAOYSA-N
XLogP	3.67
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 22421476) is 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCC(C)C)C4C(=O)NC2CCCCC2)cc1.

What is the InChIKey of 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is SLOIMLPNTLGRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-4-36-21-12-10-20(11-13-21)30-26(33)23-22-14-16-29(37-22)24(23)28(35)32(17-15-18(2)3)25(29)27(34)31-19-8-6-5-7-9-19/h10-14,16,18-19,22-25H,4-9,15,17H2,1-3H3,(H,30,33)(H,31,34).

What are the key properties of 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 509.65 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 22421476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).