5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C46H51ClN4O4 — CID 129046343

About 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129046343) has the molecular formula C46H51ClN4O4 and a molecular weight of 759.39 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129046343
• Molecular Formula: C46H51ClN4O4
• Molecular Weight: 759.39 g/mol
• Exact Mass: 758.36
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)cccc1-c1cccc(OCCCNC[C@H](O)c2ccccc2)c1C
• InChI: InChI=1S/C46H51ClN4O4/c1-32-12-7-8-20-51(32)29-39-23-42(47)46(24-45(39)54-30-36-22-35(25-48)26-50-27-36)55-31-38-15-9-16-40(33(38)2)41-17-10-18-44(34(41)3)53-21-11-19-49-28-43(52)37-13-5-4-6-14-37/h4-6,9-10,13-18,22-24,26-27,32,43,49,52H,7-8,11-12,19-21,28-31H2,1-3H3/t32-,43+/m1/s1
• InChIKey: ASEWJFLGGSFPFX-ONONTNLGSA-N
• XLogP: 9.52
• TPSA: 99.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.39
LogP ≤ 5	9.52
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-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129046343) is 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)cccc1-c1cccc(OCCCNC[C@H](O)c2ccccc2)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is ASEWJFLGGSFPFX-ONONTNLGSA-N. The full InChI is InChI=1S/C46H51ClN4O4/c1-32-12-7-8-20-51(32)29-39-23-42(47)46(24-45(39)54-30-36-22-35(25-48)26-50-27-36)55-31-38-15-9-16-40(33(38)2)41-17-10-18-44(34(41)3)53-21-11-19-49-28-43(52)37-13-5-4-6-14-37/h4-6,9-10,13-18,22-24,26-27,32,43,49,52H,7-8,11-12,19-21,28-31H2,1-3H3/t32-,43+/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 759.39 g/mol, XLogP of 9.52, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129046343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).