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-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H44Cl2N6O6 — CID 138616664

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-1,3,7-triazaspiro[4.4]nonan-7-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-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616664) has the molecular formula C43H44Cl2N6O6 and a molecular weight of 811.77 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-1,3,7-triazaspiro[4.4]nonan-7-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-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138616664
• Molecular Formula: C43H44Cl2N6O6
• Molecular Weight: 811.77 g/mol
• Exact Mass: 810.27
• 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-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(O)CC6)c5Cl)cccc43)c(Cl)cc2CN2CCC3(C2)NC(=O)NC3=O)c1
• InChI: InChI=1S/C43H44Cl2N6O6/c44-35-19-29(24-51-16-12-43(26-51)41(53)48-42(54)49-43)38(56-25-28-18-27(21-46)22-47-23-28)20-39(35)57-36-9-8-32-31(4-1-5-33(32)36)34-6-2-7-37(40(34)45)55-17-3-13-50-14-10-30(52)11-15-50/h1-2,4-7,18-20,22-23,30,36,52H,3,8-17,24-26H2,(H2,48,49,53,54)/t36-,43?/m0/s1
• InChIKey: YHYBLXVFTFVPPU-AUZZNGNRSA-N
• XLogP: 6.58
• TPSA: 149.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.77
LogP ≤ 5	6.58
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-1,3,7-triazaspiro[4.4]nonan-7-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-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616664) 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-1,3,7-triazaspiro[4.4]nonan-7-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-1,3,7-triazaspiro[4.4]nonan-7-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-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(O)CC6)c5Cl)cccc43)c(Cl)cc2CN2CCC3(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-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is YHYBLXVFTFVPPU-AUZZNGNRSA-N. The full InChI is InChI=1S/C43H44Cl2N6O6/c44-35-19-29(24-51-16-12-43(26-51)41(53)48-42(54)49-43)38(56-25-28-18-27(21-46)22-47-23-28)20-39(35)57-36-9-8-32-31(4-1-5-33(32)36)34-6-2-7-37(40(34)45)55-17-3-13-50-14-10-30(52)11-15-50/h1-2,4-7,18-20,22-23,30,36,52H,3,8-17,24-26H2,(H2,48,49,53,54)/t36-,43?/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-1,3,7-triazaspiro[4.4]nonan-7-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-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 811.77 g/mol, XLogP of 6.58, 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-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).