(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C36H36Cl2N8O3 — CID 170696406

IUPAC(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4cn5cc(CNC[C@@H]6CCC(=O)N6)nc5cn4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H36Cl2N8O3/c1-49-30-13-21(5-6-22(30)14-39-15-23-7-9-32(47)44-23)36-35(38)27(11-12-41-36)26-3-2-4-28(34(26)37)29-20-46-19-25(43-31(46)18-42-29)17-40-16-24-8-10-33(48)45-24/h2-6,11-13,18-20,23-24,39-40H,7-10,14-17H2,1H3,(H,44,47)(H,45,48)/t23-,24-/m0/s1
InChIKeyVWFVWAZZOOKIJK-ZEQRLZLVSA-N
MW699.64 g/mol
LogP5.18
Rot. Bonds12

About (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170696406) has the molecular formula C36H36Cl2N8O3 and a molecular weight of 699.64 g/mol. Its IUPAC name is (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170696406
Molecular FormulaC36H36Cl2N8O3
Molecular Weight699.64 g/mol
Exact Mass698.23
IUPAC Name(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4cn5cc(CNC[C@@H]6CCC(=O)N6)nc5cn4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H36Cl2N8O3/c1-49-30-13-21(5-6-22(30)14-39-15-23-7-9-32(47)44-23)36-35(38)27(11-12-41-36)26-3-2-4-28(34(26)37)29-20-46-19-25(43-31(46)18-42-29)17-40-16-24-8-10-33(48)45-24/h2-6,11-13,18-20,23-24,39-40H,7-10,14-17H2,1H3,(H,44,47)(H,45,48)/t23-,24-/m0/s1
InChIKeyVWFVWAZZOOKIJK-ZEQRLZLVSA-N
XLogP5.18
TPSA134.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.64
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 170696406) is (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4cn5cc(CNC[C@@H]6CCC(=O)N6)nc5cn4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is VWFVWAZZOOKIJK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H36Cl2N8O3/c1-49-30-13-21(5-6-22(30)14-39-15-23-7-9-32(47)44-23)36-35(38)27(11-12-41-36)26-3-2-4-28(34(26)37)29-20-46-19-25(43-31(46)18-42-29)17-40-16-24-8-10-33(48)45-24/h2-6,11-13,18-20,23-24,39-40H,7-10,14-17H2,1H3,(H,44,47)(H,45,48)/t23-,24-/m0/s1.
What are the key properties of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 699.64 g/mol, XLogP of 5.18, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170696406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).