5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene

C27H23N3O3 — CID 2136923

About 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene

5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene (PubChem CID 2136923) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene.

Molecular Properties

• Compound Name: 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
• PubChem CID: 2136923
• Molecular Formula: C27H23N3O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.17
• IUPAC Name: 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
• SMILES: CCc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccccc4OC)cc2-3)OCO5)cc1
• InChI: InChI=1S/C27H23N3O3/c1-3-17-8-10-18(11-9-17)26-21-15-30(14-19-6-4-5-7-23(19)31-2)22-13-25-24(32-16-33-25)12-20(22)27(21)29-28-26/h4-13,15H,3,14,16H2,1-2H3
• InChIKey: RGHZTAQYDSLHJW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 58.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?

The IUPAC name of 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene (CID 2136923) is 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene.

What is the SMILES notation for 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?

The canonical SMILES for 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene is CCc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccccc4OC)cc2-3)OCO5)cc1.

What is the InChIKey of 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?

The InChIKey is RGHZTAQYDSLHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-3-17-8-10-18(11-9-17)26-21-15-30(14-19-6-4-5-7-23(19)31-2)22-13-25-24(32-16-33-25)12-20(22)27(21)29-28-26/h4-13,15H,3,14,16H2,1-2H3.

What are the key properties of 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?

5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene has a molecular weight of 437.50 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene is sourced from PubChem (CID 2136923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).