2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C28H35Cl2N3O5 — CID 46503927

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

2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503927) has the molecular formula C28H35Cl2N3O5 and a molecular weight of 564.51 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-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)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46503927
• Molecular Formula: C28H35Cl2N3O5
• Molecular Weight: 564.51 g/mol
• Exact Mass: 563.20
• IUPAC Name: 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)OCCCN1C(=O)C2C(C(=O)Nc3ccc(Cl)c(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H35Cl2N3O5/c1-16(2)37-14-6-13-33-24(26(35)31-17-7-4-3-5-8-17)28-12-11-21(38-28)22(23(28)27(33)36)25(34)32-18-9-10-19(29)20(30)15-18/h9-12,15-17,21-24H,3-8,13-14H2,1-2H3,(H,31,35)(H,32,34)
• InChIKey: YNKUSRRFSFCECC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-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)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503927) is 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-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)-4-oxo-3-(3-propan-2-yloxypropyl)-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)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)OCCCN1C(=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)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is YNKUSRRFSFCECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O5/c1-16(2)37-14-6-13-33-24(26(35)31-17-7-4-3-5-8-17)28-12-11-21(38-28)22(23(28)27(33)36)25(34)32-18-9-10-19(29)20(30)15-18/h9-12,15-17,21-24H,3-8,13-14H2,1-2H3,(H,31,35)(H,32,34).

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

2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 564.51 g/mol, XLogP of 4.35, 9 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)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46503927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).