5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane
C36H42Cl2N8O4 — CID 166130524
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane
SMILESCC.COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CN(C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1
InChIInChI=1S/C34H36Cl2N8O4.C2H6/c1-19(45)44-17-21(18-44)38-16-29-34(48-3)43-27(15-40-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-14-39-28(33(42-26)47-2)13-37-12-20-10-11-30(46)41-20;1-2/h4-9,14-15,20-21,37-38H,10-13,16-18H2,1-3H3,(H,41,46);1-2H3
InChIKeyLBIOIZZUTMYGFX-UHFFFAOYSA-N
MW721.69 g/mol
LogP5.31
Rot. Bonds12
About 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane
5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane (PubChem CID 166130524) has the molecular formula C36H42Cl2N8O4 and a molecular weight of 721.69 g/mol. Its IUPAC name is 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane.
Molecular Properties
| Compound Name | 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane |
|---|---|
| PubChem CID | 166130524 |
| Molecular Formula | C36H42Cl2N8O4 |
| Molecular Weight | 721.69 g/mol |
| Exact Mass | 720.27 |
| IUPAC Name | 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane |
| SMILES | CC.COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CN(C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1 |
| InChI | InChI=1S/C34H36Cl2N8O4.C2H6/c1-19(45)44-17-21(18-44)38-16-29-34(48-3)43-27(15-40-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-14-39-28(33(42-26)47-2)13-37-12-20-10-11-30(46)41-20;1-2/h4-9,14-15,20-21,37-38H,10-13,16-18H2,1-3H3,(H,41,46);1-2H3 |
| InChIKey | LBIOIZZUTMYGFX-UHFFFAOYSA-N |
| XLogP | 5.31 |
| TPSA | 143.49 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 721.69 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane?
The IUPAC name of 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane (CID 166130524) is 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane.
What is the SMILES notation for 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane?
The canonical SMILES for 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane is CC.COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CN(C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1.
What is the InChIKey of 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane?
The InChIKey is LBIOIZZUTMYGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N8O4.C2H6/c1-19(45)44-17-21(18-44)38-16-29-34(48-3)43-27(15-40-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-14-39-28(33(42-26)47-2)13-37-12-20-10-11-30(46)41-20;1-2/h4-9,14-15,20-21,37-38H,10-13,16-18H2,1-3H3,(H,41,46);1-2H3.
What are the key properties of 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane?
5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane has a molecular weight of 721.69 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane is sourced from PubChem (CID 166130524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 166130524 — identifiers, structure, computed properties (public domain)
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