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

C36H36Cl3N9O2 — CID 139430171

IUPAC2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)c1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(Cl)n4)c3Cl)c2Cl)cnc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C36H36Cl3N9O2/c1-46(2)34-28(14-48-19-36(20-48)10-30(50)43-16-36)41-12-26(45-34)24-8-4-6-22(32(24)38)21-5-3-7-23(31(21)37)25-11-40-27(33(39)44-25)13-47-17-35(18-47)9-29(49)42-15-35/h3-8,11-12H,9-10,13-20H2,1-2H3,(H,42,49)(H,43,50)
InChIKeyBSIMERCYXXTDQJ-UHFFFAOYSA-N
MW733.10 g/mol
LogP4.94
Rot. Bonds8

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

2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 139430171) has the molecular formula C36H36Cl3N9O2 and a molecular weight of 733.10 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID139430171
Molecular FormulaC36H36Cl3N9O2
Molecular Weight733.10 g/mol
Exact Mass731.21
IUPAC Name2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)c1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(Cl)n4)c3Cl)c2Cl)cnc1CN1CC2(CNC(=O)C2)C1
InChIInChI=1S/C36H36Cl3N9O2/c1-46(2)34-28(14-48-19-36(20-48)10-30(50)43-16-36)41-12-26(45-34)24-8-4-6-22(32(24)38)21-5-3-7-23(31(21)37)25-11-40-27(33(39)44-25)13-47-17-35(18-47)9-29(49)42-15-35/h3-8,11-12H,9-10,13-20H2,1-2H3,(H,42,49)(H,43,50)
InChIKeyBSIMERCYXXTDQJ-UHFFFAOYSA-N
XLogP4.94
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.10
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)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-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)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-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 139430171) is 2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)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-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)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-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is CN(C)c1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CNC(=O)C6)C5)c(Cl)n4)c3Cl)c2Cl)cnc1CN1CC2(CNC(=O)C2)C1.
What is the InChIKey of 2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is BSIMERCYXXTDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl3N9O2/c1-46(2)34-28(14-48-19-36(20-48)10-30(50)43-16-36)41-12-26(45-34)24-8-4-6-22(32(24)38)21-5-3-7-23(31(21)37)25-11-40-27(33(39)44-25)13-47-17-35(18-47)9-29(49)42-15-35/h3-8,11-12H,9-10,13-20H2,1-2H3,(H,42,49)(H,43,50).
What are the key properties of 2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 733.10 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(dimethylamino)pyrazin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139430171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).