1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one

C36H38Cl2N8O4 — CID 139430424

IUPAC1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(N6CCCC6=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H38Cl2N8O4/c1-49-35-29(15-39-14-21-11-12-31(47)42-21)40-16-27(43-35)25-8-3-6-23(33(25)37)24-7-4-9-26(34(24)38)28-17-41-30(36(44-28)50-2)20-45-18-22(19-45)46-13-5-10-32(46)48/h3-4,6-9,16-17,21-22,39H,5,10-15,18-20H2,1-2H3,(H,42,47)/t21-/m0/s1
InChIKeyIGFLMXHQBABVTP-NRFANRHFSA-N
MW717.66 g/mol
LogP4.77
Rot. Bonds12

About 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one

1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one (PubChem CID 139430424) has the molecular formula C36H38Cl2N8O4 and a molecular weight of 717.66 g/mol. Its IUPAC name is 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one
PubChem CID139430424
Molecular FormulaC36H38Cl2N8O4
Molecular Weight717.66 g/mol
Exact Mass716.24
IUPAC Name1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(N6CCCC6=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H38Cl2N8O4/c1-49-35-29(15-39-14-21-11-12-31(47)42-21)40-16-27(43-35)25-8-3-6-23(33(25)37)24-7-4-9-26(34(24)38)28-17-41-30(36(44-28)50-2)20-45-18-22(19-45)46-13-5-10-32(46)48/h3-4,6-9,16-17,21-22,39H,5,10-15,18-20H2,1-2H3,(H,42,47)/t21-/m0/s1
InChIKeyIGFLMXHQBABVTP-NRFANRHFSA-N
XLogP4.77
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.66
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one (CID 139430424) is 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(N6CCCC6=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one?
The InChIKey is IGFLMXHQBABVTP-NRFANRHFSA-N. The full InChI is InChI=1S/C36H38Cl2N8O4/c1-49-35-29(15-39-14-21-11-12-31(47)42-21)40-16-27(43-35)25-8-3-6-23(33(25)37)24-7-4-9-26(34(24)38)28-17-41-30(36(44-28)50-2)20-45-18-22(19-45)46-13-5-10-32(46)48/h3-4,6-9,16-17,21-22,39H,5,10-15,18-20H2,1-2H3,(H,42,47)/t21-/m0/s1.
What are the key properties of 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one?
1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one has a molecular weight of 717.66 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 139430424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).