2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C36H38Cl2N10O2 — CID 139430026

IUPAC2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(NC)n4)c3Cl)c2Cl)cnc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C36H38Cl2N10O2/c1-39-33-27(13-47-17-35(18-47)9-29(49)43-15-35)41-11-25(45-33)23-7-3-5-21(31(23)37)22-6-4-8-24(32(22)38)26-12-42-28(34(40-2)46-26)14-48-19-36(20-48)10-30(50)44-16-36/h3-8,11-12H,9-10,13-20H2,1-2H3,(H,39,45)(H,40,46)(H,43,49)(H,44,50)
InChIKeyQKPMKVUZJPBZMY-UHFFFAOYSA-N
MW713.67 g/mol
LogP4.30
Rot. Bonds9

About 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 139430026) has the molecular formula C36H38Cl2N10O2 and a molecular weight of 713.67 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID139430026
Molecular FormulaC36H38Cl2N10O2
Molecular Weight713.67 g/mol
Exact Mass712.26
IUPAC Name2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(NC)n4)c3Cl)c2Cl)cnc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C36H38Cl2N10O2/c1-39-33-27(13-47-17-35(18-47)9-29(49)43-15-35)41-11-25(45-33)23-7-3-5-21(31(23)37)22-6-4-8-24(32(22)38)26-12-42-28(34(40-2)46-26)14-48-19-36(20-48)10-30(50)44-16-36/h3-8,11-12H,9-10,13-20H2,1-2H3,(H,39,45)(H,40,46)(H,43,49)(H,44,50)
InChIKeyQKPMKVUZJPBZMY-UHFFFAOYSA-N
XLogP4.30
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.67
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-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-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 139430026) is 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is CNc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(NC)n4)c3Cl)c2Cl)cnc1CN1CC2(CNC(=O)C2)C1.
What is the InChIKey of 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is QKPMKVUZJPBZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N10O2/c1-39-33-27(13-47-17-35(18-47)9-29(49)43-15-35)41-11-25(45-33)23-7-3-5-21(31(23)37)22-6-4-8-24(32(22)38)26-12-42-28(34(40-2)46-26)14-48-19-36(20-48)10-30(50)44-16-36/h3-8,11-12H,9-10,13-20H2,1-2H3,(H,39,45)(H,40,46)(H,43,49)(H,44,50).
What are the key properties of 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 713.67 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139430026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).