(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H37Cl2N7O4 — CID 139429401

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429401) has the molecular formula C35H37Cl2N7O4 and a molecular weight of 690.63 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139429401
• Molecular Formula: C35H37Cl2N7O4
• Molecular Weight: 690.63 g/mol
• Exact Mass: 689.23
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC56CC(OC)(C5)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H37Cl2N7O4/c1-46-32-27(13-38-12-20-10-11-29(45)42-20)39-14-25(43-32)23-8-4-6-21(30(23)36)22-7-5-9-24(31(22)37)26-15-40-28(33(44-26)47-2)16-41-34-17-35(18-34,19-34)48-3/h4-9,14-15,20,38,41H,10-13,16-19H2,1-3H3,(H,42,45)/t20-,34?,35?/m0/s1
• InChIKey: HPXAXRITKQYXSG-BWGTYKPUSA-N
• XLogP: 5.37
• TPSA: 132.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429401) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC56CC(OC)(C5)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is HPXAXRITKQYXSG-BWGTYKPUSA-N. The full InChI is InChI=1S/C35H37Cl2N7O4/c1-46-32-27(13-38-12-20-10-11-29(45)42-20)39-14-25(43-32)23-8-4-6-21(30(23)36)22-7-5-9-24(31(22)37)26-15-40-28(33(44-26)47-2)16-41-34-17-35(18-34,19-34)48-3/h4-9,14-15,20,38,41H,10-13,16-19H2,1-3H3,(H,42,45)/t20-,34?,35?/m0/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 690.63 g/mol, XLogP of 5.37, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxy-1-bicyclo[1.1.1]pentanyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).