(1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C28H29N3O4 — CID 124828584

About (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 124828584) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

• Compound Name: (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 124828584
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1
• InChI: InChI=1S/C28H29N3O4/c1-5-34-22-13-9-12-20-24-23(26(32)29-21-15-14-17(2)16-18(21)3)28(4,35-25(20)22)31(27(33)30-24)19-10-7-6-8-11-19/h6-16,23-24H,5H2,1-4H3,(H,29,32)(H,30,33)/t23-,24+,28+/m1/s1
• InChIKey: RMMXHCIBQUNLDJ-NYULUDCUSA-N
• XLogP: 5.34
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The IUPAC name of (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 124828584) is (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

What is the SMILES notation for (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The canonical SMILES for (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1.

What is the InChIKey of (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The InChIKey is RMMXHCIBQUNLDJ-NYULUDCUSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-5-34-22-13-9-12-20-24-23(26(32)29-21-15-14-17(2)16-18(21)3)28(4,35-25(20)22)31(27(33)30-24)19-10-7-6-8-11-19/h6-16,23-24H,5H2,1-4H3,(H,29,32)(H,30,33)/t23-,24+,28+/m1/s1.

What are the key properties of (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

(1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 124828584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).