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

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46504104) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	46504104
Molecular Formula	C35H43N3O7
Molecular Weight	617.74 g/mol
Exact Mass	617.31
IUPAC Name	3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCOc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccc(OC)c(OC)c2)C4C(=O)NC2CCCCC2C)cc1
InChI	InChI=1S/C35H43N3O7/c1-5-44-24-13-11-23(12-14-24)36-32(39)29-27-16-18-35(45-27)30(29)34(41)38(19-17-22-10-15-26(42-3)28(20-22)43-4)31(35)33(40)37-25-9-7-6-8-21(25)2/h10-16,18,20-21,25,27,29-31H,5-9,17,19H2,1-4H3,(H,36,39)(H,37,40)
InChIKey	WXNMPGVSJGVGOK-UHFFFAOYSA-N
XLogP	4.13
TPSA	115.43 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46504104) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccc(OC)c(OC)c2)C4C(=O)NC2CCCCC2C)cc1.

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

The InChIKey is WXNMPGVSJGVGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-5-44-24-13-11-23(12-14-24)36-32(39)29-27-16-18-35(45-27)30(29)34(41)38(19-17-22-10-15-26(42-3)28(20-22)43-4)31(35)33(40)37-25-9-7-6-8-21(25)2/h10-16,18,20-21,25,27,29-31H,5-9,17,19H2,1-4H3,(H,36,39)(H,37,40).

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 617.74 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46504104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).