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

C48H53ClN4O4 — CID 129046290

About 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)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-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129046290) has the molecular formula C48H53ClN4O4 and a molecular weight of 785.43 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)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-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129046290
• Molecular Formula: C48H53ClN4O4
• Molecular Weight: 785.43 g/mol
• Exact Mass: 784.38
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)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(OCCCN2CCC(O)(c3ccccc3)C2)c1C
• InChI: InChI=1S/C48H53ClN4O4/c1-34-12-7-8-21-53(34)30-40-25-44(49)47(26-46(40)56-31-38-24-37(27-50)28-51-29-38)57-32-39-13-9-16-42(35(39)2)43-17-10-18-45(36(43)3)55-23-11-20-52-22-19-48(54,33-52)41-14-5-4-6-15-41/h4-6,9-10,13-18,24-26,28-29,34,54H,7-8,11-12,19-23,30-33H2,1-3H3/t34-,48?/m1/s1
• InChIKey: HUYGKBXSVDSHQD-DNSCAATLSA-N
• XLogP: 9.79
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.43
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
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-(3-hydroxy-3-phenylpyrrolidin-1-yl)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-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129046290) is 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)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-(3-hydroxy-3-phenylpyrrolidin-1-yl)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-(3-hydroxy-3-phenylpyrrolidin-1-yl)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(OCCCN2CCC(O)(c3ccccc3)C2)c1C.

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

The InChIKey is HUYGKBXSVDSHQD-DNSCAATLSA-N. The full InChI is InChI=1S/C48H53ClN4O4/c1-34-12-7-8-21-53(34)30-40-25-44(49)47(26-46(40)56-31-38-24-37(27-50)28-51-29-38)57-32-39-13-9-16-42(35(39)2)43-17-10-18-45(36(43)3)55-23-11-20-52-22-19-48(54,33-52)41-14-5-4-6-15-41/h4-6,9-10,13-18,24-26,28-29,34,54H,7-8,11-12,19-23,30-33H2,1-3H3/t34-,48?/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)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-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 785.43 g/mol, XLogP of 9.79, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129046290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).