(15R)-5-[6-chloro-3-(2-morpholin-4-ylethoxy)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

C25H25ClN6O3S — CID 171542061

About (15R)-5-[6-chloro-3-(2-morpholin-4-ylethoxy)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-chloro-3-(2-morpholin-4-ylethoxy)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 171542061) has the molecular formula C25H25ClN6O3S and a molecular weight of 525.03 g/mol. Its IUPAC name is (15R)-5-[6-chloro-3-(2-morpholin-4-ylethoxy)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-chloro-3-(2-morpholin-4-ylethoxy)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: 171542061
• Molecular Formula: C25H25ClN6O3S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.14
• IUPAC Name: (15R)-5-[6-chloro-3-(2-morpholin-4-ylethoxy)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
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cc(Cl)nnc5OCCN5CCOCC5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C25H25ClN6O3S/c1-14-13-27-22-21-15-2-3-18(29-17(15)4-5-19(21)36-23(22)24(33)28-14)16-12-20(26)30-31-25(16)35-11-8-32-6-9-34-10-7-32/h2-5,12,14,27H,6-11,13H2,1H3,(H,28,33)/t14-/m1/s1
• InChIKey: MMWJNEQHYXXMQT-CQSZACIVSA-N
• XLogP: 3.81
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (15R)-5-[6-chloro-3-(2-morpholin-4-ylethoxy)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-chloro-3-(2-morpholin-4-ylethoxy)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 171542061) is (15R)-5-[6-chloro-3-(2-morpholin-4-ylethoxy)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-chloro-3-(2-morpholin-4-ylethoxy)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-chloro-3-(2-morpholin-4-ylethoxy)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[C@@H]1CNc2c(sc3ccc4nc(-c5cc(Cl)nnc5OCCN5CCOCC5)ccc4c23)C(=O)N1.

What is the InChIKey of (15R)-5-[6-chloro-3-(2-morpholin-4-ylethoxy)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 MMWJNEQHYXXMQT-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25ClN6O3S/c1-14-13-27-22-21-15-2-3-18(29-17(15)4-5-19(21)36-23(22)24(33)28-14)16-12-20(26)30-31-25(16)35-11-8-32-6-9-34-10-7-32/h2-5,12,14,27H,6-11,13H2,1H3,(H,28,33)/t14-/m1/s1.

What are the key properties of (15R)-5-[6-chloro-3-(2-morpholin-4-ylethoxy)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-chloro-3-(2-morpholin-4-ylethoxy)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 525.03 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-[6-chloro-3-(2-morpholin-4-ylethoxy)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 171542061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).