ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C29H29ClN4O6 — CID 4640017

About ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 4640017) has the molecular formula C29H29ClN4O6 and a molecular weight of 565.03 g/mol. Its IUPAC name is ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 4640017
• Molecular Formula: C29H29ClN4O6
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.18
• IUPAC Name: ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N/C(=O)C(C)(C)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C29H29ClN4O6/c1-4-38-27(36)22-16-21-24(31-23-9-5-6-14-33(23)26(21)35)34(17-20-8-7-15-39-20)25(22)32-28(37)29(2,3)40-19-12-10-18(30)11-13-19/h5-6,9-14,16,20H,4,7-8,15,17H2,1-3H3/b32-25+
• InChIKey: XOHHMBFMQPOGLY-WGPBWIAQSA-N
• XLogP: 3.94
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.03
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 4640017) is ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

What is the SMILES notation for ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N/C(=O)C(C)(C)Oc1ccc(Cl)cc1.

What is the InChIKey of ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is XOHHMBFMQPOGLY-WGPBWIAQSA-N. The full InChI is InChI=1S/C29H29ClN4O6/c1-4-38-27(36)22-16-21-24(31-23-9-5-6-14-33(23)26(21)35)34(17-20-8-7-15-39-20)25(22)32-28(37)29(2,3)40-19-12-10-18(30)11-13-19/h5-6,9-14,16,20H,4,7-8,15,17H2,1-3H3/b32-25+.

What are the key properties of ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 565.03 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 4640017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).