2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C39H41BrN6O4S — CID 146207128

About 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 146207128) has the molecular formula C39H41BrN6O4S and a molecular weight of 769.77 g/mol. Its IUPAC name is 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 146207128
• Molecular Formula: C39H41BrN6O4S
• Molecular Weight: 769.77 g/mol
• Exact Mass: 768.21
• IUPAC Name: 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3SC)c2Br)ccc1CN1CC2(CCC(=O)N2)C1
• InChI: InChI=1S/C39H41BrN6O4S/c1-49-36-24(18-45-20-38(21-45)16-14-32(47)43-38)10-12-30(41-36)28-8-4-6-26(34(28)40)27-7-5-9-29(35(27)51-3)31-13-11-25(37(42-31)50-2)19-46-22-39(23-46)17-15-33(48)44-39/h4-13H,14-23H2,1-3H3,(H,43,47)(H,44,48)
• InChIKey: XNQUOQCFUABPAC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.77
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 146207128) is 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3SC)c2Br)ccc1CN1CC2(CCC(=O)N2)C1.

What is the InChIKey of 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is XNQUOQCFUABPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41BrN6O4S/c1-49-36-24(18-45-20-38(21-45)16-14-32(47)43-38)10-12-30(41-36)28-8-4-6-26(34(28)40)27-7-5-9-29(35(27)51-3)31-13-11-25(37(42-31)50-2)19-46-22-39(23-46)17-15-33(48)44-39/h4-13H,14-23H2,1-3H3,(H,43,47)(H,44,48).

What are the key properties of 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 769.77 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2-methylsulfanylphenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 146207128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).