6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde

C29H23ClN2O4 — CID 145135606

About 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde

6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde (PubChem CID 145135606) has the molecular formula C29H23ClN2O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde.

Molecular Properties

• Compound Name: 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde
• PubChem CID: 145135606
• Molecular Formula: C29H23ClN2O4
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.13
• IUPAC Name: 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde
• SMILES: Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)CCc1ccc(C=O)cc1C2=O
• InChI: InChI=1S/C29H23ClN2O4/c1-16-3-2-4-23(30)26(16)27-22(29(36-32-27)19-7-8-19)15-35-25-12-10-20-24(31-25)11-9-18-6-5-17(14-33)13-21(18)28(20)34/h2-6,10,12-14,19H,7-9,11,15H2,1H3
• InChIKey: SCEHLWLCUDBCCP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 82.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde?

The IUPAC name of 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde (CID 145135606) is 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde.

What is the SMILES notation for 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde?

The canonical SMILES for 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde is Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)CCc1ccc(C=O)cc1C2=O.

What is the InChIKey of 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde?

The InChIKey is SCEHLWLCUDBCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O4/c1-16-3-2-4-23(30)26(16)27-22(29(36-32-27)19-7-8-19)15-35-25-12-10-20-24(31-25)11-9-18-6-5-17(14-33)13-21(18)28(20)34/h2-6,10,12-14,19H,7-9,11,15H2,1H3.

What are the key properties of 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde?

6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde has a molecular weight of 498.97 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde is sourced from PubChem (CID 145135606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).