ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate

C29H25N3O6 — CID 53391844

About ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate

ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate (PubChem CID 53391844) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate
• PubChem CID: 53391844
• Molecular Formula: C29H25N3O6
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.17
• IUPAC Name: ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccc(C)o1)O2
• InChI: InChI=1S/C29H25N3O6/c1-5-36-28(34)18-12-14-20-19(15-18)32-23(17-9-7-6-8-10-17)22-24(30(3)29(35)31(4)27(22)33)25(32)26(38-20)21-13-11-16(2)37-21/h6-15,26H,5H2,1-4H3
• InChIKey: MVMQEXOFACYJAQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 97.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate?

The IUPAC name of ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate (CID 53391844) is ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate.

What is the SMILES notation for ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate?

The canonical SMILES for ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate is CCOC(=O)c1ccc2c(c1)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccc(C)o1)O2.

What is the InChIKey of ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate?

The InChIKey is MVMQEXOFACYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-5-36-28(34)18-12-14-20-19(15-18)32-23(17-9-7-6-8-10-17)22-24(30(3)29(35)31(4)27(22)33)25(32)26(38-20)21-13-11-16(2)37-21/h6-15,26H,5H2,1-4H3.

What are the key properties of ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate?

ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate has a molecular weight of 511.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate is sourced from PubChem (CID 53391844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).