(13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C26H27N3O5 — CID 41067376

About (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 41067376) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

• Compound Name: (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
• PubChem CID: 41067376
• Molecular Formula: C26H27N3O5
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.20
• IUPAC Name: (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
• SMILES: COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccccc2O)cc1
• InChI: InChI=1S/C26H27N3O5/c1-26(2)14-34-23(17-8-6-7-9-18(17)30)22-21-19(24(31)28(4)25(32)27(21)3)20(29(22)26)15-10-12-16(33-5)13-11-15/h6-13,23,30H,14H2,1-5H3/t23-/m1/s1
• InChIKey: UCEMWPGHEXCWIX-HSZRJFAPSA-N
• XLogP: 3.27
• TPSA: 87.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

The IUPAC name of (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 41067376) is (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

What is the SMILES notation for (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

The canonical SMILES for (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccccc2O)cc1.

What is the InChIKey of (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

The InChIKey is UCEMWPGHEXCWIX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-26(2)14-34-23(17-8-6-7-9-18(17)30)22-21-19(24(31)28(4)25(32)27(21)3)20(29(22)26)15-10-12-16(33-5)13-11-15/h6-13,23,30H,14H2,1-5H3/t23-/m1/s1.

What are the key properties of (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

(13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 461.52 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 41067376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).