ethyl 6-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C25H23ClN4O4 — CID 2017079

About ethyl 6-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2017079) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is ethyl 6-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-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-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2017079
• Molecular Formula: C25H23ClN4O4
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.14
• IUPAC Name: ethyl 6-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N\C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C25H23ClN4O4/c1-5-34-25(33)19-13-18-21(27-20-15(4)8-7-11-29(20)24(18)32)30(14(2)3)22(19)28-23(31)16-9-6-10-17(26)12-16/h6-14H,5H2,1-4H3/b28-22-
• InChIKey: BACVJMZJIJJEBN-SLMZUGIISA-N
• XLogP: 4.11
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-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-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2017079) is ethyl 6-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-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-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-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-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N\C(=O)c1cccc(Cl)c1.

What is the InChIKey of ethyl 6-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is BACVJMZJIJJEBN-SLMZUGIISA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-5-34-25(33)19-13-18-21(27-20-15(4)8-7-11-29(20)24(18)32)30(14(2)3)22(19)28-23(31)16-9-6-10-17(26)12-16/h6-14H,5H2,1-4H3/b28-22-.

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

ethyl 6-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 478.94 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3-chlorobenzoyl)imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2017079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).