5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C37H41Cl2N7O4 — CID 170233206

About 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(oxolan-3-yl)pyrrolidin-1-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-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170233206) has the molecular formula C37H41Cl2N7O4 and a molecular weight of 718.69 g/mol. Its IUPAC name is 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(oxolan-3-yl)pyrrolidin-1-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-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170233206
• Molecular Formula: C37H41Cl2N7O4
• Molecular Weight: 718.69 g/mol
• Exact Mass: 717.26
• IUPAC Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCC(C6CCOC6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C37H41Cl2N7O4/c1-48-36-31(16-40-15-24-9-10-33(47)43-24)41-17-29(44-36)27-7-3-5-25(34(27)38)26-6-4-8-28(35(26)39)30-18-42-32(37(45-30)49-2)20-46-13-11-22(19-46)23-12-14-50-21-23/h3-8,17-18,22-24,40H,9-16,19-21H2,1-2H3,(H,43,47)
• InChIKey: NXCYCLAKQSMJJC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 123.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.69
LogP ≤ 5	5.82
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-[[3-(oxolan-3-yl)pyrrolidin-1-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-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 170233206) is 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(oxolan-3-yl)pyrrolidin-1-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-[[3-(oxolan-3-yl)pyrrolidin-1-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-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCC(C6CCOC6)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-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is NXCYCLAKQSMJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2N7O4/c1-48-36-31(16-40-15-24-9-10-33(47)43-24)41-17-29(44-36)27-7-3-5-25(34(27)38)26-6-4-8-28(35(26)39)30-18-42-32(37(45-30)49-2)20-46-13-11-22(19-46)23-12-14-50-21-23/h3-8,17-18,22-24,40H,9-16,19-21H2,1-2H3,(H,43,47).

What are the key properties of 5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(oxolan-3-yl)pyrrolidin-1-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-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 718.69 g/mol, XLogP of 5.82, 12 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-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170233206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).