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,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H46Cl2N4O5 — CID 138616651

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,2R)-2-hydroxycyclopentyl]amino]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,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616651) has the molecular formula C43H46Cl2N4O5 and a molecular weight of 769.77 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-[[[(1R,2R)-2-hydroxycyclopentyl]amino]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,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138616651
• Molecular Formula: C43H46Cl2N4O5
• Molecular Weight: 769.77 g/mol
• Exact Mass: 768.28
• 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,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC7(CC(O)C7)C6)c5Cl)cccc43)c(Cl)cc2CN[C@@H]2CCC[C@H]2O)c1
• InChI: InChI=1S/C43H46Cl2N4O5/c44-35-16-29(23-48-36-8-3-9-37(36)51)40(53-24-28-15-27(20-46)21-47-22-28)17-41(35)54-38-12-11-32-31(5-1-6-33(32)38)34-7-2-10-39(42(34)45)52-14-4-13-49-25-43(26-49)18-30(50)19-43/h1-2,5-7,10,15-17,21-22,30,36-38,48,50-51H,3-4,8-9,11-14,18-19,23-26H2/t36-,37-,38+/m1/s1
• InChIKey: RIILKTCDVZAXMB-IZNNDHRXSA-N
• XLogP: 7.80
• TPSA: 120.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.77
LogP ≤ 5	7.80
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-[[[(1R,2R)-2-hydroxycyclopentyl]amino]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,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616651) 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,2R)-2-hydroxycyclopentyl]amino]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,2R)-2-hydroxycyclopentyl]amino]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,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC7(CC(O)C7)C6)c5Cl)cccc43)c(Cl)cc2CN[C@@H]2CCC[C@H]2O)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,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is RIILKTCDVZAXMB-IZNNDHRXSA-N. The full InChI is InChI=1S/C43H46Cl2N4O5/c44-35-16-29(23-48-36-8-3-9-37(36)51)40(53-24-28-15-27(20-46)21-47-22-28)17-41(35)54-38-12-11-32-31(5-1-6-33(32)38)34-7-2-10-39(42(34)45)52-14-4-13-49-25-43(26-49)18-30(50)19-43/h1-2,5-7,10,15-17,21-22,30,36-38,48,50-51H,3-4,8-9,11-14,18-19,23-26H2/t36-,37-,38+/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,2R)-2-hydroxycyclopentyl]amino]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,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 769.77 g/mol, XLogP of 7.80, 14 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-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).