2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one

C35H36Cl2N8O4 — CID 139429817

IUPAC2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)N2)C1
InChIInChI=1S/C35H36Cl2N8O4/c1-48-32-20(16-45-18-35(19-45)17-40-34(47)44-35)9-11-26(42-32)24-7-3-5-22(30(24)36)23-6-4-8-25(31(23)37)27-15-39-28(33(43-27)49-2)14-38-13-21-10-12-29(46)41-21/h3-9,11,15,21,38H,10,12-14,16-19H2,1-2H3,(H,41,46)(H2,40,44,47)/t21-/m0/s1
InChIKeyDCJVAGNHJJAGOX-NRFANRHFSA-N
MW703.63 g/mol
LogP4.43
Rot. Bonds11

About 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one

2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one (PubChem CID 139429817) has the molecular formula C35H36Cl2N8O4 and a molecular weight of 703.63 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one
PubChem CID139429817
Molecular FormulaC35H36Cl2N8O4
Molecular Weight703.63 g/mol
Exact Mass702.22
IUPAC Name2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)N2)C1
InChIInChI=1S/C35H36Cl2N8O4/c1-48-32-20(16-45-18-35(19-45)17-40-34(47)44-35)9-11-26(42-32)24-7-3-5-22(30(24)36)23-6-4-8-25(31(23)37)27-15-39-28(33(43-27)49-2)14-38-13-21-10-12-29(46)41-21/h3-9,11,15,21,38H,10,12-14,16-19H2,1-2H3,(H,41,46)(H2,40,44,47)/t21-/m0/s1
InChIKeyDCJVAGNHJJAGOX-NRFANRHFSA-N
XLogP4.43
TPSA142.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.63
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one (CID 139429817) is 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)N2)C1.
What is the InChIKey of 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The InChIKey is DCJVAGNHJJAGOX-NRFANRHFSA-N. The full InChI is InChI=1S/C35H36Cl2N8O4/c1-48-32-20(16-45-18-35(19-45)17-40-34(47)44-35)9-11-26(42-32)24-7-3-5-22(30(24)36)23-6-4-8-25(31(23)37)27-15-39-28(33(43-27)49-2)14-38-13-21-10-12-29(46)41-21/h3-9,11,15,21,38H,10,12-14,16-19H2,1-2H3,(H,41,46)(H2,40,44,47)/t21-/m0/s1.
What are the key properties of 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one?
2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one has a molecular weight of 703.63 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139429817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).