2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one

C₄₀H₄₂Cl₂N₆O₄ — CID 170696661

About 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one

2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one (PubChem CID 170696661) has the molecular formula C₄₀H₄₂Cl₂N₆O₄ and a molecular weight of 741.72 g/mol. Its IUPAC name is 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one.

Molecular Properties

• Compound Name: 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one
• PubChem CID: 170696661
• Molecular Formula: C₄₀H₄₂Cl₂N₆O₄
• Molecular Weight: 741.72 g/mol
• Exact Mass: 740.26
• IUPAC Name: 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(CCNC6=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CC2(CCNC2=O)C1
• InChI: InChI=1S/C40H42Cl2N6O4/c1-51-32-16-23(6-7-24(32)21-46-26-17-39(18-26)11-14-44-37(39)49)35-34(42)29(10-13-43-35)28-4-3-5-30(33(28)41)31-9-8-25(36(48-31)52-2)22-47-27-19-40(20-27)12-15-45-38(40)50/h3-10,13,16,26-27,46-47H,11-12,14-15,17-22H2,1-2H3,(H,44,49)(H,45,50)
• InChIKey: SBXNKFAPSMSPPO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 126.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.72
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one?

The IUPAC name of 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one (CID 170696661) is 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one.

What is the SMILES notation for 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one?

The canonical SMILES for 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(CCNC6=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CC2(CCNC2=O)C1.

What is the InChIKey of 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one?

The InChIKey is SBXNKFAPSMSPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2N6O4/c1-51-32-16-23(6-7-24(32)21-46-26-17-39(18-26)11-14-44-37(39)49)35-34(42)29(10-13-43-35)28-4-3-5-30(33(28)41)31-9-8-25(36(48-31)52-2)22-47-27-19-40(20-27)12-15-45-38(40)50/h3-10,13,16,26-27,46-47H,11-12,14-15,17-22H2,1-2H3,(H,44,49)(H,45,50).

What are the key properties of 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one?

2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one has a molecular weight of 741.72 g/mol, XLogP of 6.32, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one is sourced from PubChem (CID 170696661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170696661 — identifiers, structure, computed properties (public domain)

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