2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
C36H38Cl2N6O4 — CID 170697713
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC1CCOCC1
InChIInChI=1S/C36H38Cl2N6O4/c1-46-30-14-23(16-41-29(30)17-40-24-9-12-48-13-10-24)34-33(38)26(8-11-39-34)25-4-3-5-27(32(25)37)28-7-6-22(35(43-28)47-2)18-44-20-36(21-44)15-31(45)42-19-36/h3-8,11,14,16,24,40H,9-10,12-13,15,17-21H2,1-2H3,(H,42,45)
InChIKeyAGPCEGHEYIAHOT-UHFFFAOYSA-N
MW689.64 g/mol
LogP5.79
Rot. Bonds10
About 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 170697713) has the molecular formula C36H38Cl2N6O4 and a molecular weight of 689.64 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
Molecular Properties
| Compound Name | 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one |
|---|---|
| PubChem CID | 170697713 |
| Molecular Formula | C36H38Cl2N6O4 |
| Molecular Weight | 689.64 g/mol |
| Exact Mass | 688.23 |
| IUPAC Name | 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one |
| SMILES | COc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC1CCOCC1 |
| InChI | InChI=1S/C36H38Cl2N6O4/c1-46-30-14-23(16-41-29(30)17-40-24-9-12-48-13-10-24)34-33(38)26(8-11-39-34)25-4-3-5-27(32(25)37)28-7-6-22(35(43-28)47-2)18-44-20-36(21-44)15-31(45)42-19-36/h3-8,11,14,16,24,40H,9-10,12-13,15,17-21H2,1-2H3,(H,42,45) |
| InChIKey | AGPCEGHEYIAHOT-UHFFFAOYSA-N |
| XLogP | 5.79 |
| TPSA | 110.73 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 689.64 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 170697713) is 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC1CCOCC1.
What is the InChIKey of 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is AGPCEGHEYIAHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6O4/c1-46-30-14-23(16-41-29(30)17-40-24-9-12-48-13-10-24)34-33(38)26(8-11-39-34)25-4-3-5-27(32(25)37)28-7-6-22(35(43-28)47-2)18-44-20-36(21-44)15-31(45)42-19-36/h3-8,11,14,16,24,40H,9-10,12-13,15,17-21H2,1-2H3,(H,42,45).
What are the key properties of 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 689.64 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 170697713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170697713 — identifiers, structure, computed properties (public domain)
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