2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile

C40H36Cl2N8O4 — CID 146207093

About 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile

2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile (PubChem CID 146207093) has the molecular formula C40H36Cl2N8O4 and a molecular weight of 763.69 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile
• PubChem CID: 146207093
• Molecular Formula: C40H36Cl2N8O4
• Molecular Weight: 763.69 g/mol
• Exact Mass: 762.22
• IUPAC Name: 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile
• SMILES: N#CCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OCC#N)n4)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
• InChI: InChI=1S/C40H36Cl2N8O4/c41-35-27(3-1-5-29(35)31-9-7-25(37(45-31)53-17-15-43)19-49-21-39(22-49)13-11-33(51)47-39)28-4-2-6-30(36(28)42)32-10-8-26(38(46-32)54-18-16-44)20-50-23-40(24-50)14-12-34(52)48-40/h1-10H,11-14,17-24H2,(H,47,51)(H,48,52)
• InChIKey: CRLNZDMTGKGWES-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 156.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile?

The IUPAC name of 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile (CID 146207093) is 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile.

What is the SMILES notation for 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile?

The canonical SMILES for 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile is N#CCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OCC#N)n4)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1.

What is the InChIKey of 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile?

The InChIKey is CRLNZDMTGKGWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Cl2N8O4/c41-35-27(3-1-5-29(35)31-9-7-25(37(45-31)53-17-15-43)19-49-21-39(22-49)13-11-33(51)47-39)28-4-2-6-30(36(28)42)32-10-8-26(38(46-32)54-18-16-44)20-50-23-40(24-50)14-12-34(52)48-40/h1-10H,11-14,17-24H2,(H,47,51)(H,48,52).

What are the key properties of 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile?

2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile has a molecular weight of 763.69 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-chloro-3-[2-chloro-3-[6-(cyanomethoxy)-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-3-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]oxy]acetonitrile is sourced from PubChem (CID 146207093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).