6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

C28H27N5O2S — CID 167012513

About 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (PubChem CID 167012513) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.

Molecular Properties

• Compound Name: 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
• PubChem CID: 167012513
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)N(Cc1ccccn1)CCCO2
• InChI: InChI=1S/C28H27N5O2S/c1-19-8-5-9-20(2)26(19)24-17-25-31-28(30-24)32-36-23-12-6-10-21(16-23)27(34)33(14-7-15-35-25)18-22-11-3-4-13-29-22/h3-6,8-13,16-17H,7,14-15,18H2,1-2H3,(H,30,31,32)
• InChIKey: NUTJOPIOVQMWIL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?

The IUPAC name of 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (CID 167012513) is 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.

What is the SMILES notation for 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?

The canonical SMILES for 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)N(Cc1ccccn1)CCCO2.

What is the InChIKey of 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?

The InChIKey is NUTJOPIOVQMWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-19-8-5-9-20(2)26(19)24-17-25-31-28(30-24)32-36-23-12-6-10-21(16-23)27(34)33(14-7-15-35-25)18-22-11-3-4-13-29-22/h3-6,8-13,16-17H,7,14-15,18H2,1-2H3,(H,30,31,32).

What are the key properties of 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?

6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one has a molecular weight of 497.62 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is sourced from PubChem (CID 167012513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).