5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C34H35Cl2N7O4S — CID 170232646

About 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170232646) has the molecular formula C34H35Cl2N7O4S and a molecular weight of 708.67 g/mol. Its IUPAC name is 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170232646
• Molecular Formula: C34H35Cl2N7O4S
• Molecular Weight: 708.67 g/mol
• Exact Mass: 707.18
• IUPAC Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCS6=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C34H35Cl2N7O4S/c1-46-32-27(14-37-13-20-9-10-29(44)40-20)38-15-25(41-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-16-39-28(33(42-26)47-2)17-43-18-34(19-43)11-12-48(34)45/h3-8,15-16,20,37H,9-14,17-19H2,1-2H3,(H,40,44)
• InChIKey: XQWCDWOYOVTDQL-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 170232646) is 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCS6=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is XQWCDWOYOVTDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N7O4S/c1-46-32-27(14-37-13-20-9-10-29(44)40-20)38-15-25(41-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-16-39-28(33(42-26)47-2)17-43-18-34(19-43)11-12-48(34)45/h3-8,15-16,20,37H,9-14,17-19H2,1-2H3,(H,40,44).

What are the key properties of 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 708.67 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170232646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).