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

C29H31N3O3S — CID 98197088

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

(1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98197088) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is (1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

• Compound Name: (1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 98197088
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: (1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1CCc1ccccc1
• InChI: InChI=1S/C29H31N3O3S/c1-18-13-14-22(19(2)17-18)30-27(33)24-25-21-11-8-12-23(34-4)26(21)35-29(24,3)32(28(36)31-25)16-15-20-9-6-5-7-10-20/h5-14,17,24-25H,15-16H2,1-4H3,(H,30,33)(H,31,36)/t24-,25-,29-/m0/s1
• InChIKey: ADQLJGBSLDLHPG-QEMZJVQQSA-N
• XLogP: 5.15
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98197088) is (1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-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,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The canonical SMILES for (1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1CCc1ccccc1.

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

The InChIKey is ADQLJGBSLDLHPG-QEMZJVQQSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-18-13-14-22(19(2)17-18)30-27(33)24-25-21-11-8-12-23(34-4)26(21)35-29(24,3)32(28(36)31-25)16-15-20-9-6-5-7-10-20/h5-14,17,24-25H,15-16H2,1-4H3,(H,30,33)(H,31,36)/t24-,25-,29-/m0/s1.

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

(1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98197088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).