5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H48Cl2N4O4 — CID 138617004

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138617004) has the molecular formula C43H48Cl2N4O4 and a molecular weight of 755.79 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138617004
• Molecular Formula: C43H48Cl2N4O4
• Molecular Weight: 755.79 g/mol
• Exact Mass: 754.31
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCCCC6)c5Cl)cccc43)c(Cl)cc2CN[C@@H]2CCCC[C@@H]2O)c1
• InChI: InChI=1S/C43H48Cl2N4O4/c44-36-22-31(27-48-37-12-2-3-13-38(37)50)41(52-28-30-21-29(24-46)25-47-26-30)23-42(36)53-39-16-15-33-32(9-6-10-34(33)39)35-11-7-14-40(43(35)45)51-20-8-19-49-17-4-1-5-18-49/h6-7,9-11,14,21-23,25-26,37-39,48,50H,1-5,8,12-13,15-20,27-28H2/t37-,38+,39+/m1/s1
• InChIKey: DBOZZXDBKFMVCU-VFBMNZBOSA-N
• XLogP: 9.22
• TPSA: 99.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.79
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138617004) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCCCC6)c5Cl)cccc43)c(Cl)cc2CN[C@@H]2CCCC[C@@H]2O)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is DBOZZXDBKFMVCU-VFBMNZBOSA-N. The full InChI is InChI=1S/C43H48Cl2N4O4/c44-36-22-31(27-48-37-12-2-3-13-38(37)50)41(52-28-30-21-29(24-46)25-47-26-30)23-42(36)53-39-16-15-33-32(9-6-10-34(33)39)35-11-7-14-40(43(35)45)51-20-8-19-49-17-4-1-5-18-49/h6-7,9-11,14,21-23,25-26,37-39,48,50H,1-5,8,12-13,15-20,27-28H2/t37-,38+,39+/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 755.79 g/mol, XLogP of 9.22, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138617004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).