3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile

C47H47ClFN5O5 — CID 158322087

About 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile

3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile (PubChem CID 158322087) has the molecular formula C47H47ClFN5O5 and a molecular weight of 816.37 g/mol. Its IUPAC name is 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile
• PubChem CID: 158322087
• Molecular Formula: C47H47ClFN5O5
• Molecular Weight: 816.37 g/mol
• Exact Mass: 815.32
• IUPAC Name: 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(F)CC6)c5C)cccc43)c(Cl)cc2CN2CCC3(CC(=O)NC3=O)C2)c1
• InChI: InChI=1S/C47H47ClFN5O5/c1-30-36(6-4-9-41(30)57-19-5-15-53-16-12-34(49)13-17-53)37-7-3-8-39-38(37)10-11-42(39)59-44-24-43(58-28-32-20-31(26-50)21-35(22-32)51-2)33(23-40(44)48)27-54-18-14-47(29-54)25-45(55)52-46(47)56/h3-4,6-9,20-24,34,42H,5,10-19,25,27-29H2,1H3,(H,52,55,56)/t42-,47?/m0/s1
• InChIKey: GOZAAWDNIWCPRL-VNCXSDBVSA-N
• XLogP: 8.82
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.37
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile (CID 158322087) is 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile.

What is the SMILES notation for 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile?

The canonical SMILES for 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(F)CC6)c5C)cccc43)c(Cl)cc2CN2CCC3(CC(=O)NC3=O)C2)c1.

What is the InChIKey of 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile?

The InChIKey is GOZAAWDNIWCPRL-VNCXSDBVSA-N. The full InChI is InChI=1S/C47H47ClFN5O5/c1-30-36(6-4-9-41(30)57-19-5-15-53-16-12-34(49)13-17-53)37-7-3-8-39-38(37)10-11-42(39)59-44-24-43(58-28-32-20-31(26-50)21-35(22-32)51-2)33(23-40(44)48)27-54-18-14-47(29-54)25-45(55)52-46(47)56/h3-4,6-9,20-24,34,42H,5,10-19,25,27-29H2,1H3,(H,52,55,56)/t42-,47?/m0/s1.

What are the key properties of 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile?

3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile has a molecular weight of 816.37 g/mol, XLogP of 8.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-2-[(1,3-dioxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]-5-isocyanobenzonitrile is sourced from PubChem (CID 158322087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).