(1R,9R,13R)-N-(4-chlorophenyl)-4-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

C27H26ClN3O3S — CID 92694050

About (1R,9R,13R)-N-(4-chlorophenyl)-4-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,9R,13R)-N-(4-chlorophenyl)-4-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 92694050) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is (1R,9R,13R)-N-(4-chlorophenyl)-4-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,9R,13R)-N-(4-chlorophenyl)-4-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: 92694050
• Molecular Formula: C27H26ClN3O3S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.14
• IUPAC Name: (1R,9R,13R)-N-(4-chlorophenyl)-4-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: COc1ccc2c(c1)[C@@H]1NC(=S)N(CCc3ccccc3)[C@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H26ClN3O3S/c1-27-23(25(32)29-19-10-8-18(28)9-11-19)24(21-16-20(33-2)12-13-22(21)34-27)30-26(35)31(27)15-14-17-6-4-3-5-7-17/h3-13,16,23-24H,14-15H2,1-2H3,(H,29,32)(H,30,35)/t23-,24-,27+/m0/s1
• InChIKey: QLVRKYDSRWXZLL-NLJOTIRTSA-N
• XLogP: 5.19
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.19
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,9R,13R)-N-(4-chlorophenyl)-4-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,9R,13R)-N-(4-chlorophenyl)-4-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 92694050) is (1R,9R,13R)-N-(4-chlorophenyl)-4-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,9R,13R)-N-(4-chlorophenyl)-4-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,9R,13R)-N-(4-chlorophenyl)-4-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 COc1ccc2c(c1)[C@@H]1NC(=S)N(CCc3ccccc3)[C@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of (1R,9R,13R)-N-(4-chlorophenyl)-4-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 QLVRKYDSRWXZLL-NLJOTIRTSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-27-23(25(32)29-19-10-8-18(28)9-11-19)24(21-16-20(33-2)12-13-22(21)34-27)30-26(35)31(27)15-14-17-6-4-3-5-7-17/h3-13,16,23-24H,14-15H2,1-2H3,(H,29,32)(H,30,35)/t23-,24-,27+/m0/s1.

What are the key properties of (1R,9R,13R)-N-(4-chlorophenyl)-4-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,9R,13R)-N-(4-chlorophenyl)-4-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 508.04 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,13R)-N-(4-chlorophenyl)-4-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 92694050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).