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

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

2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 22421520) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	22421520
Molecular Formula	C31H35N3O4S
Molecular Weight	545.71 g/mol
Exact Mass	545.23
IUPAC Name	2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CSc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccccc2)C4C(=O)NC2CCCCC2)c1
InChI	InChI=1S/C31H35N3O4S/c1-39-23-14-8-13-22(19-23)33-28(35)25-24-15-17-31(38-24)26(25)30(37)34(18-16-20-9-4-2-5-10-20)27(31)29(36)32-21-11-6-3-7-12-21/h2,4-5,8-10,13-15,17,19,21,24-27H,3,6-7,11-12,16,18H2,1H3,(H,32,36)(H,33,35)
InChIKey	ADKNPPHOACXPQH-UHFFFAOYSA-N
XLogP	4.19
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.19
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-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 22421520) is 2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-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-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CSc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccccc2)C4C(=O)NC2CCCCC2)c1.

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

The InChIKey is ADKNPPHOACXPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-39-23-14-8-13-22(19-23)33-28(35)25-24-15-17-31(38-24)26(25)30(37)34(18-16-20-9-4-2-5-10-20)27(31)29(36)32-21-11-6-3-7-12-21/h2,4-5,8-10,13-15,17,19,21,24-27H,3,6-7,11-12,16,18H2,1H3,(H,32,36)(H,33,35).

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

2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 545.71 g/mol, XLogP of 4.19, 8 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-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 22421520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).