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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H45Cl2N5O5 — CID 156596022

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-[[[(2R)-5-oxopyrrolidin-2-yl]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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 156596022) has the molecular formula C43H45Cl2N5O5 and a molecular weight of 782.77 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-[[[(2R)-5-oxopyrrolidin-2-yl]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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 156596022
• Molecular Formula: C43H45Cl2N5O5
• Molecular Weight: 782.77 g/mol
• Exact Mass: 781.28
• 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-[[[(2R)-5-oxopyrrolidin-2-yl]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)N2)c1
• InChI: InChI=1S/C43H45Cl2N5O5/c44-36-15-29(22-48-23-30-8-11-41(52)49-30)39(54-24-28-14-27(19-46)20-47-21-28)16-40(36)55-37-10-9-33-32(4-1-5-34(33)37)35-6-2-7-38(42(35)45)53-13-3-12-50-25-43(26-50)17-31(51)18-43/h1-2,4-7,14-16,20-21,30-31,37,48,51H,3,8-13,17-18,22-26H2,(H,49,52)/t30-,37+/m1/s1
• InChIKey: BZOOMHJIVBAUON-RZFQCGOMSA-N
• XLogP: 7.17
• TPSA: 128.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.77
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
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-[[[(2R)-5-oxopyrrolidin-2-yl]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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 156596022) 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-[[[(2R)-5-oxopyrrolidin-2-yl]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-[[[(2R)-5-oxopyrrolidin-2-yl]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-[[[(2R)-5-oxopyrrolidin-2-yl]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)N2)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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is BZOOMHJIVBAUON-RZFQCGOMSA-N. The full InChI is InChI=1S/C43H45Cl2N5O5/c44-36-15-29(22-48-23-30-8-11-41(52)49-30)39(54-24-28-14-27(19-46)20-47-21-28)16-40(36)55-37-10-9-33-32(4-1-5-34(33)37)35-6-2-7-38(42(35)45)53-13-3-12-50-25-43(26-50)17-31(51)18-43/h1-2,4-7,14-16,20-21,30-31,37,48,51H,3,8-13,17-18,22-26H2,(H,49,52)/t30-,37+/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-[[[(2R)-5-oxopyrrolidin-2-yl]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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 782.77 g/mol, XLogP of 7.17, 15 rotatable bonds, 3 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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156596022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).