(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H39Cl2N7O4 — CID 139429872

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429872) has the molecular formula C35H39Cl2N7O4 and a molecular weight of 692.65 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-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-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139429872
• Molecular Formula: C35H39Cl2N7O4
• Molecular Weight: 692.65 g/mol
• Exact Mass: 691.24
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@@H](O)[C@H](C)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H39Cl2N7O4/c1-20-18-44(13-12-30(20)45)19-29-35(48-3)43-27(17-40-29)25-9-5-7-23(33(25)37)22-6-4-8-24(32(22)36)26-16-39-28(34(42-26)47-2)15-38-14-21-10-11-31(46)41-21/h4-9,16-17,20-21,30,38,45H,10-15,18-19H2,1-3H3,(H,41,46)/t20-,21+,30-/m1/s1
• InChIKey: IRVOYHGZCRXHOW-PHKGMDLESA-N
• XLogP: 5.16
• TPSA: 134.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.65
LogP ≤ 5	5.16
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-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-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-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429872) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-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-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-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-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@@H](O)[C@H](C)C5)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-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is IRVOYHGZCRXHOW-PHKGMDLESA-N. The full InChI is InChI=1S/C35H39Cl2N7O4/c1-20-18-44(13-12-30(20)45)19-29-35(48-3)43-27(17-40-29)25-9-5-7-23(33(25)37)22-6-4-8-24(32(22)36)26-16-39-28(34(42-26)47-2)15-38-14-21-10-11-31(46)41-21/h4-9,16-17,20-21,30,38,45H,10-15,18-19H2,1-3H3,(H,41,46)/t20-,21+,30-/m1/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 692.65 g/mol, XLogP of 5.16, 11 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-[5-[[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).