(15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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

C23H18N4OS — CID 171542293

About (15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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 171542293) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is (15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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: 171542293
• Molecular Formula: C23H18N4OS
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.12
• IUPAC Name: (15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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: C#Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(C)cn1
• InChI: InChI=1S/C23H18N4OS/c1-4-14-9-16(12(2)10-24-14)18-6-5-15-17(27-18)7-8-19-20(15)21-22(29-19)23(28)26-13(3)11-25-21/h1,5-10,13,25H,11H2,2-3H3,(H,26,28)/t13-/m1/s1
• InChIKey: YAJDXWWVQTVUAE-CYBMUJFWSA-N
• XLogP: 4.35
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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 171542293) is (15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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 C#Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(C)cn1.

What is the InChIKey of (15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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 YAJDXWWVQTVUAE-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-4-14-9-16(12(2)10-24-14)18-6-5-15-17(27-18)7-8-19-20(15)21-22(29-19)23(28)26-13(3)11-25-21/h1,5-10,13,25H,11H2,2-3H3,(H,26,28)/t13-/m1/s1.

What are the key properties of (15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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 398.49 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-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 171542293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).