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

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).