(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C29H25N3O6 — CID 6641796

About (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 6641796) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• PubChem CID: 6641796
• Molecular Formula: C29H25N3O6
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.17
• IUPAC Name: (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• SMILES: CCOc1cccc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)c1O
• InChI: InChI=1S/C29H25N3O6/c1-3-38-23-11-7-10-19(27(23)35)24-18-12-13-30-28(36)31(17-8-5-4-6-9-17)29(37)32(30)21(18)15-20-25(24)22(33)14-16(2)26(20)34/h4-12,14,21,24,35H,3,13,15H2,1-2H3/t21-,24-/m1/s1
• InChIKey: OLUYDIVMFMWCOD-ZJSXRUAMSA-N
• XLogP: 2.97
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• 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	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The IUPAC name of (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641796) is (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

What is the SMILES notation for (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The canonical SMILES for (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is CCOc1cccc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)c1O.

What is the InChIKey of (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The InChIKey is OLUYDIVMFMWCOD-ZJSXRUAMSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-3-38-23-11-7-10-19(27(23)35)24-18-12-13-30-28(36)31(17-8-5-4-6-9-17)29(37)32(30)21(18)15-20-25(24)22(33)14-16(2)26(20)34/h4-12,14,21,24,35H,3,13,15H2,1-2H3/t21-,24-/m1/s1.

What are the key properties of (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 511.53 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 6641796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).