8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one

C37H40Cl2N8O4 — CID 170232176

About 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one

8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 170232176) has the molecular formula C37H40Cl2N8O4 and a molecular weight of 731.69 g/mol. Its IUPAC name is 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 170232176
• Molecular Formula: C37H40Cl2N8O4
• Molecular Weight: 731.69 g/mol
• Exact Mass: 730.25
• IUPAC Name: 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCC6(CCC(=O)N6)CC5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C37H40Cl2N8O4/c1-50-35-29(18-40-17-22-9-10-31(48)43-22)41-19-27(44-35)25-7-3-5-23(33(25)38)24-6-4-8-26(34(24)39)28-20-42-30(36(45-28)51-2)21-47-15-13-37(14-16-47)12-11-32(49)46-37/h3-8,19-20,22,40H,9-18,21H2,1-2H3,(H,43,48)(H,46,49)
• InChIKey: KLQVTGLXWOKAOR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 143.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one (CID 170232176) is 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCC6(CCC(=O)N6)CC5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1.

What is the InChIKey of 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one?

The InChIKey is KLQVTGLXWOKAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N8O4/c1-50-35-29(18-40-17-22-9-10-31(48)43-22)41-19-27(44-35)25-7-3-5-23(33(25)38)24-6-4-8-26(34(24)39)28-20-42-30(36(45-28)51-2)21-47-15-13-37(14-16-47)12-11-32(49)46-37/h3-8,19-20,22,40H,9-18,21H2,1-2H3,(H,43,48)(H,46,49).

What are the key properties of 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one?

8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 731.69 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 170232176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).