ethyl 6-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C28H26N4O7 — CID 2016247

About ethyl 6-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2016247) has the molecular formula C28H26N4O7 and a molecular weight of 530.54 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2016247
• Molecular Formula: C28H26N4O7
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.18
• IUPAC Name: ethyl 6-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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@H]2CCCO2)/c1=N/C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26N4O7/c1-3-36-28(35)20-13-19-24(29-23-16(2)6-4-10-31(23)27(19)34)32(14-18-7-5-11-37-18)25(20)30-26(33)17-8-9-21-22(12-17)39-15-38-21/h4,6,8-10,12-13,18H,3,5,7,11,14-15H2,1-2H3/b30-25+/t18-/m1/s1
• InChIKey: DXSPKPCNYSHWTC-XZIFACHUSA-N
• XLogP: 2.78
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2016247) is ethyl 6-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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@H]2CCCO2)/c1=N/C(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is DXSPKPCNYSHWTC-XZIFACHUSA-N. The full InChI is InChI=1S/C28H26N4O7/c1-3-36-28(35)20-13-19-24(29-23-16(2)6-4-10-31(23)27(19)34)32(14-18-7-5-11-37-18)25(20)30-26(33)17-8-9-21-22(12-17)39-15-38-21/h4,6,8-10,12-13,18H,3,5,7,11,14-15H2,1-2H3/b30-25+/t18-/m1/s1.

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

ethyl 6-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 530.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2016247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).