5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C47H58ClN5O4 — CID 129046369

About 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129046369) has the molecular formula C47H58ClN5O4 and a molecular weight of 792.47 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129046369
• Molecular Formula: C47H58ClN5O4
• Molecular Weight: 792.47 g/mol
• Exact Mass: 791.42
• IUPAC Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]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(N3CCOCC3)CC2)c1C
• InChI: InChI=1S/C47H58ClN5O4/c1-34-9-4-5-17-53(34)31-40-26-44(48)47(27-46(40)56-32-38-25-37(28-49)29-50-30-38)57-33-39-10-6-11-42(35(39)2)43-12-7-13-45(36(43)3)55-22-8-16-51-18-14-41(15-19-51)52-20-23-54-24-21-52/h6-7,10-13,25-27,29-30,34,41H,4-5,8-9,14-24,31-33H2,1-3H3/t34-/m1/s1
• InChIKey: LUEQKECALINCCU-UUWRZZSWSA-N
• XLogP: 8.99
• TPSA: 83.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.47
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129046369) is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]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(N3CCOCC3)CC2)c1C.

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

The InChIKey is LUEQKECALINCCU-UUWRZZSWSA-N. The full InChI is InChI=1S/C47H58ClN5O4/c1-34-9-4-5-17-53(34)31-40-26-44(48)47(27-46(40)56-32-38-25-37(28-49)29-50-30-38)57-33-39-10-6-11-42(35(39)2)43-12-7-13-45(36(43)3)55-22-8-16-51-18-14-41(15-19-51)52-20-23-54-24-21-52/h6-7,10-13,25-27,29-30,34,41H,4-5,8-9,14-24,31-33H2,1-3H3/t34-/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 792.47 g/mol, XLogP of 8.99, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129046369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).