5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C44H46Cl2N6O6 — CID 138616652

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616652) has the molecular formula C44H46Cl2N6O6 and a molecular weight of 825.79 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138616652
• Molecular Formula: C44H46Cl2N6O6
• Molecular Weight: 825.79 g/mol
• Exact Mass: 824.29
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(O)CC6)c5Cl)cccc43)c(Cl)cc2CN2CCCC3(C2)NC(=O)NC3=O)c1
• InChI: InChI=1S/C44H46Cl2N6O6/c45-36-20-30(25-52-14-3-13-44(27-52)42(54)49-43(55)50-44)39(57-26-29-19-28(22-47)23-48-24-29)21-40(36)58-37-10-9-33-32(5-1-6-34(33)37)35-7-2-8-38(41(35)46)56-18-4-15-51-16-11-31(53)12-17-51/h1-2,5-8,19-21,23-24,31,37,53H,3-4,9-18,25-27H2,(H2,49,50,54,55)/t37-,44?/m0/s1
• InChIKey: FQADRANJDIGWOY-IWAABMQVSA-N
• XLogP: 6.97
• TPSA: 149.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.79
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616652) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(O)CC6)c5Cl)cccc43)c(Cl)cc2CN2CCCC3(C2)NC(=O)NC3=O)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is FQADRANJDIGWOY-IWAABMQVSA-N. The full InChI is InChI=1S/C44H46Cl2N6O6/c45-36-20-30(25-52-14-3-13-44(27-52)42(54)49-43(55)50-44)39(57-26-29-19-28(22-47)23-48-24-29)21-40(36)58-37-10-9-33-32(5-1-6-34(33)37)35-7-2-8-38(41(35)46)56-18-4-15-51-16-11-31(53)12-17-51/h1-2,5-8,19-21,23-24,31,37,53H,3-4,9-18,25-27H2,(H2,49,50,54,55)/t37-,44?/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 825.79 g/mol, XLogP of 6.97, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).