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

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

2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3596458) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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	2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	3596458
Molecular Formula	C31H41N3O5
Molecular Weight	535.69 g/mol
Exact Mass	535.30
IUPAC Name	2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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(CC2CCCO2)C4C(=O)NC2CCCCC2C)cc1
InChI	InChI=1S/C31H41N3O5/c1-18(2)20-10-12-21(13-11-20)32-28(35)25-24-14-15-31(39-24)26(25)30(37)34(17-22-8-6-16-38-22)27(31)29(36)33-23-9-5-4-7-19(23)3/h10-15,18-19,22-27H,4-9,16-17H2,1-3H3,(H,32,35)(H,33,36)
InChIKey	YVCIQQWDZPRWRY-UHFFFAOYSA-N
XLogP	3.77
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.77
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-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3596458) is 2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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(CC2CCCO2)C4C(=O)NC2CCCCC2C)cc1.

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

The InChIKey is YVCIQQWDZPRWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-18(2)20-10-12-21(13-11-20)32-28(35)25-24-14-15-31(39-24)26(25)30(37)34(17-22-8-6-16-38-22)27(31)29(36)33-23-9-5-4-7-19(23)3/h10-15,18-19,22-27H,4-9,16-17H2,1-3H3,(H,32,35)(H,33,36).

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

2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 535.69 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 3596458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).