3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3315508) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	3315508
Molecular Formula	C31H39N3O4S
Molecular Weight	549.74 g/mol
Exact Mass	549.27
IUPAC Name	3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-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(CCC2=CCCCC2)C4C(=O)NC2CCCCC2)c1
InChI	InChI=1S/C31H39N3O4S/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/h8-9,13-15,17,19,21,24-27H,2-7,10-12,16,18H2,1H3,(H,32,36)(H,33,35)
InChIKey	PLKMDMMVDIQVBJ-UHFFFAOYSA-N
XLogP	4.84
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	549.74
LogP ≤ 5	4.84
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 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3315508) is 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-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(CCC2=CCCCC2)C4C(=O)NC2CCCCC2)c1.

What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is PLKMDMMVDIQVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/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/h8-9,13-15,17,19,21,24-27H,2-7,10-12,16,18H2,1H3,(H,32,36)(H,33,35).

What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 549.74 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3315508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).