(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C36H41Cl2N5O4 — CID 170697666

About (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697666) has the molecular formula C36H41Cl2N5O4 and a molecular weight of 678.66 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170697666
• Molecular Formula: C36H41Cl2N5O4
• Molecular Weight: 678.66 g/mol
• Exact Mass: 677.25
• IUPAC Name: (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc(C)c1CN(C)C[C@@H](C)O
• InChI: InChI=1S/C36H41Cl2N5O4/c1-21-15-24(16-31(46-4)29(21)20-43(3)19-22(2)44)35-34(38)27(13-14-40-35)26-7-6-8-28(33(26)37)30-11-9-23(36(42-30)47-5)17-39-18-25-10-12-32(45)41-25/h6-9,11,13-16,22,25,39,44H,10,12,17-20H2,1-5H3,(H,41,45)/t22-,25+/m1/s1
• InChIKey: CCJZUCRSWMUPOR-RDGATRHJSA-N
• XLogP: 6.29
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170697666) is (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc(C)c1CN(C)C[C@@H](C)O.

What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is CCJZUCRSWMUPOR-RDGATRHJSA-N. The full InChI is InChI=1S/C36H41Cl2N5O4/c1-21-15-24(16-31(46-4)29(21)20-43(3)19-22(2)44)35-34(38)27(13-14-40-35)26-7-6-8-28(33(26)37)30-11-9-23(36(42-30)47-5)17-39-18-25-10-12-32(45)41-25/h6-9,11,13-16,22,25,39,44H,10,12,17-20H2,1-5H3,(H,41,45)/t22-,25+/m1/s1.

What are the key properties of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 678.66 g/mol, XLogP of 6.29, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).