2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H40Cl2N4O4 — CID 5226558

About 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 5226558) has the molecular formula C31H40Cl2N4O4 and a molecular weight of 603.59 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 5226558
• Molecular Formula: C31H40Cl2N4O4
• Molecular Weight: 603.59 g/mol
• Exact Mass: 602.24
• IUPAC Name: 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCC1CCCCN1CCN1C(=O)C2C(C(=O)Nc3ccc(Cl)c(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C31H40Cl2N4O4/c1-2-21-10-6-7-15-36(21)16-17-37-27(29(39)34-19-8-4-3-5-9-19)31-14-13-24(41-31)25(26(31)30(37)40)28(38)35-20-11-12-22(32)23(33)18-20/h11-14,18-19,21,24-27H,2-10,15-17H2,1H3,(H,34,39)(H,35,38)
• InChIKey: WOVMGZAONQNMKR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 5226558) is 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-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-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCC1CCCCN1CCN1C(=O)C2C(C(=O)Nc3ccc(Cl)c(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.

What is the InChIKey of 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is WOVMGZAONQNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N4O4/c1-2-21-10-6-7-15-36(21)16-17-37-27(29(39)34-19-8-4-3-5-9-19)31-14-13-24(41-31)25(26(31)30(37)40)28(38)35-20-11-12-22(32)23(33)18-20/h11-14,18-19,21,24-27H,2-10,15-17H2,1H3,(H,34,39)(H,35,38).

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

2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 603.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 5226558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).