2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C36H36BrClN8O4 — CID 139429405

IUPAC2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Br)c2Cl)cnc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C36H36BrClN8O4/c1-49-33-27(13-45-17-35(18-45)9-29(47)41-15-35)39-11-25(43-33)23-7-3-5-21(31(23)37)22-6-4-8-24(32(22)38)26-12-40-28(34(44-26)50-2)14-46-19-36(20-46)10-30(48)42-16-36/h3-8,11-12H,9-10,13-20H2,1-2H3,(H,41,47)(H,42,48)
InChIKeyVMVADXQSQNCAFH-UHFFFAOYSA-N
MW760.09 g/mol
LogP4.34
Rot. Bonds9

About 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 139429405) has the molecular formula C36H36BrClN8O4 and a molecular weight of 760.09 g/mol. Its IUPAC name is 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID139429405
Molecular FormulaC36H36BrClN8O4
Molecular Weight760.09 g/mol
Exact Mass758.17
IUPAC Name2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Br)c2Cl)cnc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C36H36BrClN8O4/c1-49-33-27(13-45-17-35(18-45)9-29(47)41-15-35)39-11-25(43-33)23-7-3-5-21(31(23)37)22-6-4-8-24(32(22)38)26-12-40-28(34(44-26)50-2)14-46-19-36(20-46)10-30(48)42-16-36/h3-8,11-12H,9-10,13-20H2,1-2H3,(H,41,47)(H,42,48)
InChIKeyVMVADXQSQNCAFH-UHFFFAOYSA-N
XLogP4.34
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.09
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 139429405) is 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Br)c2Cl)cnc1CN1CC2(CNC(=O)C2)C1.
What is the InChIKey of 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is VMVADXQSQNCAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrClN8O4/c1-49-33-27(13-45-17-35(18-45)9-29(47)41-15-35)39-11-25(43-33)23-7-3-5-21(31(23)37)22-6-4-8-24(32(22)38)26-12-40-28(34(44-26)50-2)14-46-19-36(20-46)10-30(48)42-16-36/h3-8,11-12H,9-10,13-20H2,1-2H3,(H,41,47)(H,42,48).
What are the key properties of 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 760.09 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[2-bromo-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139429405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).