(15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C25H25N3OS — CID 167288189

About (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 167288189) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

• Compound Name: (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• PubChem CID: 167288189
• Molecular Formula: C25H25N3OS
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.17
• IUPAC Name: (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• SMILES: CC(C)c1ccc(-c2ccc3c(ccc4sc5c(c43)N(C)C[C@@H](C)NC5=O)n2)cc1
• InChI: InChI=1S/C25H25N3OS/c1-14(2)16-5-7-17(8-6-16)19-10-9-18-20(27-19)11-12-21-22(18)23-24(30-21)25(29)26-15(3)13-28(23)4/h5-12,14-15H,13H2,1-4H3,(H,26,29)/t15-/m1/s1
• InChIKey: MSXKRNSCTBGQEJ-OAHLLOKOSA-N
• XLogP: 5.81
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The IUPAC name of (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 167288189) is (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

What is the SMILES notation for (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The canonical SMILES for (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is CC(C)c1ccc(-c2ccc3c(ccc4sc5c(c43)N(C)C[C@@H](C)NC5=O)n2)cc1.

What is the InChIKey of (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The InChIKey is MSXKRNSCTBGQEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-14(2)16-5-7-17(8-6-16)19-10-9-18-20(27-19)11-12-21-22(18)23-24(30-21)25(29)26-15(3)13-28(23)4/h5-12,14-15H,13H2,1-4H3,(H,26,29)/t15-/m1/s1.

What are the key properties of (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

(15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 415.56 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 167288189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).