3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

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

3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503829) has the molecular formula C34H40ClN3O4 and a molecular weight of 590.16 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	46503829
Molecular Formula	C34H40ClN3O4
Molecular Weight	590.16 g/mol
Exact Mass	589.27
IUPAC Name	3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(Cc2ccc(Cl)cc2)C4C(=O)NC2CCCC(C)C2C)cc1
InChI	InChI=1S/C34H40ClN3O4/c1-19(2)23-10-14-25(15-11-23)36-31(39)28-27-16-17-34(42-27)29(28)33(41)38(18-22-8-12-24(35)13-9-22)30(34)32(40)37-26-7-5-6-20(3)21(26)4/h8-17,19-21,26-30H,5-7,18H2,1-4H3,(H,36,39)(H,37,40)
InChIKey	LDUVCPQSLJAHOI-UHFFFAOYSA-N
XLogP	5.69
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	590.16
LogP ≤ 5	5.69
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 3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503829) is 3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(Cc2ccc(Cl)cc2)C4C(=O)NC2CCCC(C)C2C)cc1.

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

The InChIKey is LDUVCPQSLJAHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O4/c1-19(2)23-10-14-25(15-11-23)36-31(39)28-27-16-17-34(42-27)29(28)33(41)38(18-22-8-12-24(35)13-9-22)30(34)32(40)37-26-7-5-6-20(3)21(26)4/h8-17,19-21,26-30H,5-7,18H2,1-4H3,(H,36,39)(H,37,40).

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

3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 590.16 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46503829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).