2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
C38H37Cl2N9O3 — CID 139457841
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5c(CN6CC7(CCC(=O)N7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C38H37Cl2N9O3/c1-47-15-22(16-48-18-37(19-48)11-9-30(50)45-37)34-35(47)43-27(14-42-34)25-7-3-5-23(32(25)39)24-6-4-8-26(33(24)40)28-13-41-29(36(44-28)52-2)17-49-20-38(21-49)12-10-31(51)46-38/h3-8,13-15H,9-12,16-21H2,1-2H3,(H,45,50)(H,46,51)
InChIKeyZPGKBXJPRQFZIA-UHFFFAOYSA-N
MW738.68 g/mol
LogP5.00
Rot. Bonds8
About 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 139457841) has the molecular formula C38H37Cl2N9O3 and a molecular weight of 738.68 g/mol. Its IUPAC name is 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
Molecular Properties
| Compound Name | 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one |
|---|---|
| PubChem CID | 139457841 |
| Molecular Formula | C38H37Cl2N9O3 |
| Molecular Weight | 738.68 g/mol |
| Exact Mass | 737.24 |
| IUPAC Name | 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one |
| SMILES | COc1nc(-c2cccc(-c3cccc(-c4cnc5c(CN6CC7(CCC(=O)N7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1 |
| InChI | InChI=1S/C38H37Cl2N9O3/c1-47-15-22(16-48-18-37(19-48)11-9-30(50)45-37)34-35(47)43-27(14-42-34)25-7-3-5-23(32(25)39)24-6-4-8-26(33(24)40)28-13-41-29(36(44-28)52-2)17-49-20-38(21-49)12-10-31(51)46-38/h3-8,13-15H,9-12,16-21H2,1-2H3,(H,45,50)(H,46,51) |
| InChIKey | ZPGKBXJPRQFZIA-UHFFFAOYSA-N |
| XLogP | 5.00 |
| TPSA | 130.40 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 738.68 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 139457841) is 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cnc5c(CN6CC7(CCC(=O)N7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is ZPGKBXJPRQFZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N9O3/c1-47-15-22(16-48-18-37(19-48)11-9-30(50)45-37)34-35(47)43-27(14-42-34)25-7-3-5-23(32(25)39)24-6-4-8-26(33(24)40)28-13-41-29(36(44-28)52-2)17-49-20-38(21-49)12-10-31(51)46-38/h3-8,13-15H,9-12,16-21H2,1-2H3,(H,45,50)(H,46,51).
What are the key properties of 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 738.68 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139457841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139457841 — identifiers, structure, computed properties (public domain)
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