2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4196131) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	4196131
Molecular Formula	C30H40N4O4S
Molecular Weight	552.74 g/mol
Exact Mass	552.28
IUPAC Name	2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-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(CCN2CCCCC2)C4C(=O)NC2CCCCC2)c1
InChI	InChI=1S/C30H40N4O4S/c1-39-22-12-8-11-21(19-22)32-27(35)24-23-13-14-30(38-23)25(24)29(37)34(18-17-33-15-6-3-7-16-33)26(30)28(36)31-20-9-4-2-5-10-20/h8,11-14,19-20,23-26H,2-7,9-10,15-18H2,1H3,(H,31,36)(H,32,35)
InChIKey	SWVRHIBYSVPZHT-UHFFFAOYSA-N
XLogP	3.43
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4196131) is 2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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(CCN2CCCCC2)C4C(=O)NC2CCCCC2)c1.

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

The InChIKey is SWVRHIBYSVPZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-39-22-12-8-11-21(19-22)32-27(35)24-23-13-14-30(38-23)25(24)29(37)34(18-17-33-15-6-3-7-16-33)26(30)28(36)31-20-9-4-2-5-10-20/h8,11-14,19-20,23-26H,2-7,9-10,15-18H2,1H3,(H,31,36)(H,32,35).

What are the key properties of 2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 552.74 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 4196131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).