6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503771) has the molecular formula C33H37Cl2N3O4 and a molecular weight of 610.58 g/mol. Its IUPAC name is 6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	46503771
Molecular Formula	C33H37Cl2N3O4
Molecular Weight	610.58 g/mol
Exact Mass	609.22
IUPAC Name	6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccc(Cl)cc2)C4C(=O)NC2CCCC(C)C2C)cc1Cl
InChI	InChI=1S/C33H37Cl2N3O4/c1-18-5-4-6-25(20(18)3)37-31(40)29-33-15-13-26(42-33)27(30(39)36-23-12-7-19(2)24(35)17-23)28(33)32(41)38(29)16-14-21-8-10-22(34)11-9-21/h7-13,15,17-18,20,25-29H,4-6,14,16H2,1-3H3,(H,36,39)(H,37,40)
InChIKey	PIKUVRVVLSWOLW-UHFFFAOYSA-N
XLogP	5.57
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503771) is 6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccc(Cl)cc2)C4C(=O)NC2CCCC(C)C2C)cc1Cl.

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

The InChIKey is PIKUVRVVLSWOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O4/c1-18-5-4-6-25(20(18)3)37-31(40)29-33-15-13-26(42-33)27(30(39)36-23-12-7-19(2)24(35)17-23)28(33)32(41)38(29)16-14-21-8-10-22(34)11-9-21/h7-13,15,17-18,20,25-29H,4-6,14,16H2,1-3H3,(H,36,39)(H,37,40).

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

6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 610.58 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46503771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).