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

3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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 4596166) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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	4596166
Molecular Formula	C34H45N3O4
Molecular Weight	559.75 g/mol
Exact Mass	559.34
IUPAC Name	3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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(CCC2=CCCCC2)C4C(=O)NC2CCCCC2C)cc1
InChI	InChI=1S/C34H45N3O4/c1-21(2)24-13-15-25(16-14-24)35-31(38)28-27-17-19-34(41-27)29(28)33(40)37(20-18-23-10-5-4-6-11-23)30(34)32(39)36-26-12-8-7-9-22(26)3/h10,13-17,19,21-22,26-30H,4-9,11-12,18,20H2,1-3H3,(H,35,38)(H,36,39)
InChIKey	INKANSQYEKFZTC-UHFFFAOYSA-N
XLogP	5.48
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	5.48
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-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4596166) is 3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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(CCC2=CCCCC2)C4C(=O)NC2CCCCC2C)cc1.

What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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 INKANSQYEKFZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-21(2)24-13-15-25(16-14-24)35-31(38)28-27-17-19-34(41-27)29(28)33(40)37(20-18-23-10-5-4-6-11-23)30(34)32(39)36-26-12-8-7-9-22(26)3/h10,13-17,19,21-22,26-30H,4-9,11-12,18,20H2,1-3H3,(H,35,38)(H,36,39).

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

3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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 559.75 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-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 4596166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).