5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C42H50ClN5O3 — CID 138748723

About 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138748723) has the molecular formula C42H50ClN5O3 and a molecular weight of 708.35 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138748723
• Molecular Formula: C42H50ClN5O3
• Molecular Weight: 708.35 g/mol
• Exact Mass: 707.36
• IUPAC Name: 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(OCCCN2CCCCC2)cccc1-c1ccnc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)c1C
• InChI: InChI=1S/C42H50ClN5O3/c1-30-11-5-8-19-48(30)27-35-22-38(43)42(23-41(35)50-28-34-21-33(24-44)25-45-26-34)51-29-39-31(2)37(14-15-46-39)36-12-9-13-40(32(36)3)49-20-10-18-47-16-6-4-7-17-47/h9,12-15,21-23,25-26,30H,4-8,10-11,16-20,27-29H2,1-3H3/t30-/m1/s1
• InChIKey: WSYXXQQMHTYVFJ-SSEXGKCCSA-N
• XLogP: 9.07
• TPSA: 83.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.35
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
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-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138748723) is 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCN2CCCCC2)cccc1-c1ccnc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)c1C.

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

The InChIKey is WSYXXQQMHTYVFJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C42H50ClN5O3/c1-30-11-5-8-19-48(30)27-35-22-38(43)42(23-41(35)50-28-34-21-33(24-44)25-45-26-34)51-29-39-31(2)37(14-15-46-39)36-12-9-13-40(32(36)3)49-20-10-18-47-16-6-4-7-17-47/h9,12-15,21-23,25-26,30H,4-8,10-11,16-20,27-29H2,1-3H3/t30-/m1/s1.

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

5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 708.35 g/mol, XLogP of 9.07, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138748723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).