5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C44H46Cl2N4O5 — CID 158795100

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 158795100) has the molecular formula C44H46Cl2N4O5 and a molecular weight of 781.78 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 158795100
• Molecular Formula: C44H46Cl2N4O5
• Molecular Weight: 781.78 g/mol
• Exact Mass: 780.28
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC7(CC(O)C7)C6)c5Cl)cccc43)c(Cl)cc2CNC[C@@H]2CCC(=O)C2)c1
• InChI: InChI=1S/C44H46Cl2N4O5/c45-38-16-31(24-49-21-28-8-9-32(51)15-28)41(54-25-30-14-29(20-47)22-48-23-30)17-42(38)55-39-11-10-35-34(4-1-5-36(35)39)37-6-2-7-40(43(37)46)53-13-3-12-50-26-44(27-50)18-33(52)19-44/h1-2,4-7,14,16-17,22-23,28,33,39,49,52H,3,8-13,15,18-19,21,24-27H2/t28-,39+/m1/s1
• InChIKey: ISTOZLCMSXGGMT-DJRZPZLQSA-N
• XLogP: 8.26
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.78
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 158795100) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC7(CC(O)C7)C6)c5Cl)cccc43)c(Cl)cc2CNC[C@@H]2CCC(=O)C2)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is ISTOZLCMSXGGMT-DJRZPZLQSA-N. The full InChI is InChI=1S/C44H46Cl2N4O5/c45-38-16-31(24-49-21-28-8-9-32(51)15-28)41(54-25-30-14-29(20-47)22-48-23-30)17-42(38)55-39-11-10-35-34(4-1-5-36(35)39)37-6-2-7-40(43(37)46)53-13-3-12-50-26-44(27-50)18-33(52)19-44/h1-2,4-7,14,16-17,22-23,28,33,39,49,52H,3,8-13,15,18-19,21,24-27H2/t28-,39+/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 781.78 g/mol, XLogP of 8.26, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158795100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).