3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503715) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is 3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	46503715
Molecular Formula	C35H44N4O5
Molecular Weight	600.76 g/mol
Exact Mass	600.33
IUPAC Name	3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN(C)Cc2ccccc2)C4C(=O)NC2CCCC(C)C2C)cc1
InChI	InChI=1S/C35H44N4O5/c1-22-9-8-12-27(23(22)2)37-33(41)31-35-18-17-28(44-35)29(32(40)36-25-13-15-26(43-4)16-14-25)30(35)34(42)39(31)20-19-38(3)21-24-10-6-5-7-11-24/h5-7,10-11,13-18,22-23,27-31H,8-9,12,19-21H2,1-4H3,(H,36,40)(H,37,41)
InChIKey	KHNWXQQHMKSJGJ-UHFFFAOYSA-N
XLogP	3.86
TPSA	100.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503715) is 3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-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-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN(C)Cc2ccccc2)C4C(=O)NC2CCCC(C)C2C)cc1.

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

The InChIKey is KHNWXQQHMKSJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-22-9-8-12-27(23(22)2)37-33(41)31-35-18-17-28(44-35)29(32(40)36-25-13-15-26(43-4)16-14-25)30(35)34(42)39(31)20-19-38(3)21-24-10-6-5-7-11-24/h5-7,10-11,13-18,22-23,27-31H,8-9,12,19-21H2,1-4H3,(H,36,40)(H,37,41).

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

3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 600.76 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46503715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).