2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46504124) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	46504124
Molecular Formula	C31H42N4O5
Molecular Weight	550.70 g/mol
Exact Mass	550.32
IUPAC Name	2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	Cc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCOCC2)C4C(=O)NC2CCCCC2C)c1
InChI	InChI=1S/C31H42N4O5/c1-20-7-5-9-22(19-20)32-28(36)25-24-11-12-31(40-24)26(25)30(38)35(14-6-13-34-15-17-39-18-16-34)27(31)29(37)33-23-10-4-3-8-21(23)2/h5,7,9,11-12,19,21,23-27H,3-4,6,8,10,13-18H2,1-2H3,(H,32,36)(H,33,37)
InChIKey	DVBHGQIVRJXWSO-UHFFFAOYSA-N
XLogP	2.50
TPSA	100.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	2.50
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 2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46504124) is 2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-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)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCOCC2)C4C(=O)NC2CCCCC2C)c1.

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

The InChIKey is DVBHGQIVRJXWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-20-7-5-9-22(19-20)32-28(36)25-24-11-12-31(40-24)26(25)30(38)35(14-6-13-34-15-17-39-18-16-34)27(31)29(37)33-23-10-4-3-8-21(23)2/h5,7,9,11-12,19,21,23-27H,3-4,6,8,10,13-18H2,1-2H3,(H,32,36)(H,33,37).

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

2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 550.70 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46504124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).