(13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C28H31N3O6 — CID 93039739

About (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 93039739) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

• Compound Name: (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
• PubChem CID: 93039739
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
• SMILES: COc1cc([C@@H]2OCC(C)(C)n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O
• InChI: InChI=1S/C28H31N3O6/c1-15-9-8-10-16(11-15)21-20-22(29(4)27(34)30(5)26(20)33)23-25(37-14-28(2,3)31(21)23)17-12-18(35-6)24(32)19(13-17)36-7/h8-13,25,32H,14H2,1-7H3/t25-/m0/s1
• InChIKey: RKNRZGHWFXPNGL-VWLOTQADSA-N
• XLogP: 3.59
• TPSA: 96.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

The IUPAC name of (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 93039739) is (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

What is the SMILES notation for (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

The canonical SMILES for (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is COc1cc([C@@H]2OCC(C)(C)n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O.

What is the InChIKey of (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

The InChIKey is RKNRZGHWFXPNGL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-15-9-8-10-16(11-15)21-20-22(29(4)27(34)30(5)26(20)33)23-25(37-14-28(2,3)31(21)23)17-12-18(35-6)24(32)19(13-17)36-7/h8-13,25,32H,14H2,1-7H3/t25-/m0/s1.

What are the key properties of (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

(13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 505.57 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 93039739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).