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

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

2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4075944) has the molecular formula C32H43N3O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is 2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-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	2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	4075944
Molecular Formula	C32H43N3O4S
Molecular Weight	565.78 g/mol
Exact Mass	565.30
IUPAC Name	2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-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(C2CCC(C)CC2)C4C(=O)NC2CCCC(C)C2C)c1
InChI	InChI=1S/C32H43N3O4S/c1-18-11-13-22(14-12-18)35-28(30(37)34-24-10-5-7-19(2)20(24)3)32-16-15-25(39-32)26(27(32)31(35)38)29(36)33-21-8-6-9-23(17-21)40-4/h6,8-9,15-20,22,24-28H,5,7,10-14H2,1-4H3,(H,33,36)(H,34,37)
InChIKey	QHAZVCYXUKQFNB-UHFFFAOYSA-N
XLogP	5.02
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	5.02
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-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-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 2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4075944) is 2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-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 2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-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 2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-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(C2CCC(C)CC2)C4C(=O)NC2CCCC(C)C2C)c1.

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

The InChIKey is QHAZVCYXUKQFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4S/c1-18-11-13-22(14-12-18)35-28(30(37)34-24-10-5-7-19(2)20(24)3)32-16-15-25(39-32)26(27(32)31(35)38)29(36)33-21-8-6-9-23(17-21)40-4/h6,8-9,15-20,22,24-28H,5,7,10-14H2,1-4H3,(H,33,36)(H,34,37).

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

2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-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 565.78 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-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 4075944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).