(2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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

C29H25N3O7 — CID 6641859

About (2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-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 6641859) has the molecular formula C29H25N3O7 and a molecular weight of 527.53 g/mol. Its IUPAC name is (2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-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: 6641859
• Molecular Formula: C29H25N3O7
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.17
• IUPAC Name: (2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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: COc1cc(O)cc(OC)c1[C@H]1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2CC2=C1C(=O)C=C(C)C2=O
• InChI: InChI=1S/C29H25N3O7/c1-15-11-21(34)24-19(27(15)35)14-20-18(25(24)26-22(38-2)12-17(33)13-23(26)39-3)9-10-30-28(36)31(29(37)32(20)30)16-7-5-4-6-8-16/h4-9,11-13,20,25,33H,10,14H2,1-3H3/t20-,25+/m1/s1
• InChIKey: OBZDZLOJDMCXAU-NLFFAJNJSA-N
• XLogP: 2.59
• TPSA: 121.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-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 6641859) is (2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-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 COc1cc(O)cc(OC)c1[C@H]1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2CC2=C1C(=O)C=C(C)C2=O.

What is the InChIKey of (2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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 OBZDZLOJDMCXAU-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H25N3O7/c1-15-11-21(34)24-19(27(15)35)14-20-18(25(24)26-22(38-2)12-17(33)13-23(26)39-3)9-10-30-28(36)31(29(37)32(20)30)16-7-5-4-6-8-16/h4-9,11-13,20,25,33H,10,14H2,1-3H3/t20-,25+/m1/s1.

What are the key properties of (2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-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 527.53 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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 6641859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).