(15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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

C22H20N6OS — CID 171542277

IUPAC(15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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
SMILESC=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(NC)nn1
InChIInChI=1S/C22H20N6OS/c1-4-12-9-14(21(23-3)28-27-12)16-6-5-13-15(26-16)7-8-17-18(13)19-20(30-17)22(29)25-11(2)10-24-19/h4-9,11,24H,1,10H2,2-3H3,(H,23,28)(H,25,29)/t11-/m1/s1
InChIKeyAGFVUKSTSQBNOK-LLVKDONJSA-N
MW416.51 g/mol
LogP4.14
Rot. Bonds3

About (15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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-3-(methylamino)pyridazin-4-yl]-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 171542277) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is (15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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-3-(methylamino)pyridazin-4-yl]-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 CID171542277
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name(15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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
SMILESC=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(NC)nn1
InChIInChI=1S/C22H20N6OS/c1-4-12-9-14(21(23-3)28-27-12)16-6-5-13-15(26-16)7-8-17-18(13)19-20(30-17)22(29)25-11(2)10-24-19/h4-9,11,24H,1,10H2,2-3H3,(H,23,28)(H,25,29)/t11-/m1/s1
InChIKeyAGFVUKSTSQBNOK-LLVKDONJSA-N
XLogP4.14
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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-3-(methylamino)pyridazin-4-yl]-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 171542277) is (15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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-3-(methylamino)pyridazin-4-yl]-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-3-(methylamino)pyridazin-4-yl]-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(NC)nn1.
What is the InChIKey of (15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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 AGFVUKSTSQBNOK-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-4-12-9-14(21(23-3)28-27-12)16-6-5-13-15(26-16)7-8-17-18(13)19-20(30-17)22(29)25-11(2)10-24-19/h4-9,11,24H,1,10H2,2-3H3,(H,23,28)(H,25,29)/t11-/m1/s1.
What are the key properties of (15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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-3-(methylamino)pyridazin-4-yl]-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 416.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[6-ethenyl-3-(methylamino)pyridazin-4-yl]-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 171542277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).