(15R)-5-(6-ethenyl-2,3-dimethyl-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

C24H22N4OS — CID 171541939

About (15R)-5-(6-ethenyl-2,3-dimethyl-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-(6-ethenyl-2,3-dimethyl-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 171541939) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is (15R)-5-(6-ethenyl-2,3-dimethyl-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-(6-ethenyl-2,3-dimethyl-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: 171541939
• Molecular Formula: C24H22N4OS
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.15
• IUPAC Name: (15R)-5-(6-ethenyl-2,3-dimethyl-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)c(C)n1
• InChI: InChI=1S/C24H22N4OS/c1-5-15-10-17(13(3)14(4)27-15)19-7-6-16-18(28-19)8-9-20-21(16)22-23(30-20)24(29)26-12(2)11-25-22/h5-10,12,25H,1,11H2,2-4H3,(H,26,29)/t12-/m1/s1
• InChIKey: IOUCBHGBHNDCHX-GFCCVEGCSA-N
• XLogP: 5.32
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (15R)-5-(6-ethenyl-2,3-dimethyl-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-(6-ethenyl-2,3-dimethyl-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 171541939) is (15R)-5-(6-ethenyl-2,3-dimethyl-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-(6-ethenyl-2,3-dimethyl-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-(6-ethenyl-2,3-dimethyl-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)c(C)n1.

What is the InChIKey of (15R)-5-(6-ethenyl-2,3-dimethyl-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 IOUCBHGBHNDCHX-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-5-15-10-17(13(3)14(4)27-15)19-7-6-16-18(28-19)8-9-20-21(16)22-23(30-20)24(29)26-12(2)11-25-22/h5-10,12,25H,1,11H2,2-4H3,(H,26,29)/t12-/m1/s1.

What are the key properties of (15R)-5-(6-ethenyl-2,3-dimethyl-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-(6-ethenyl-2,3-dimethyl-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 414.53 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-(6-ethenyl-2,3-dimethyl-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 171541939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).