2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid

C26H29ClN2O4 — CID 69221077

About 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid

2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid (PubChem CID 69221077) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid
• PubChem CID: 69221077
• Molecular Formula: C26H29ClN2O4
• Molecular Weight: 468.98 g/mol
• Exact Mass: 468.18
• IUPAC Name: 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid
• SMILES: O=C(CCCCN(CCc1ccccc1Cl)C(=O)O)c1cc2c3c(c1)CCC(=O)N3CCC2
• InChI: InChI=1S/C26H29ClN2O4/c27-22-8-2-1-6-18(22)12-15-28(26(32)33)13-4-3-9-23(30)21-16-19-7-5-14-29-24(31)11-10-20(17-21)25(19)29/h1-2,6,8,16-17H,3-5,7,9-15H2,(H,32,33)
• InChIKey: OIMGFHKYGJUUAN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.98
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid?

The IUPAC name of 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid (CID 69221077) is 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid.

What is the SMILES notation for 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid?

The canonical SMILES for 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid is O=C(CCCCN(CCc1ccccc1Cl)C(=O)O)c1cc2c3c(c1)CCC(=O)N3CCC2.

What is the InChIKey of 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid?

The InChIKey is OIMGFHKYGJUUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c27-22-8-2-1-6-18(22)12-15-28(26(32)33)13-4-3-9-23(30)21-16-19-7-5-14-29-24(31)11-10-20(17-21)25(19)29/h1-2,6,8,16-17H,3-5,7,9-15H2,(H,32,33).

What are the key properties of 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid?

2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid has a molecular weight of 468.98 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid is sourced from PubChem (CID 69221077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).