1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C41H45ClN4O6 — CID 129019988

About 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129019988) has the molecular formula C41H45ClN4O6 and a molecular weight of 725.29 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129019988
• Molecular Formula: C41H45ClN4O6
• Molecular Weight: 725.29 g/mol
• Exact Mass: 724.30
• IUPAC Name: 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1
• InChI: InChI=1S/C41H45ClN4O6/c1-28-32(8-5-10-36(28)31-7-4-9-35(18-31)50-16-6-13-45-15-12-34(47)25-45)27-52-40-20-39(51-26-30-17-29(21-43)22-44-23-30)33(19-37(40)42)24-46-14-3-2-11-38(46)41(48)49/h4-5,7-10,17-20,22-23,34,38,47H,2-3,6,11-16,24-27H2,1H3,(H,48,49)
• InChIKey: WRFHSRZKYYBXRR-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 128.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.29
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
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 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129019988) is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1.

What is the InChIKey of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is WRFHSRZKYYBXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClN4O6/c1-28-32(8-5-10-36(28)31-7-4-9-35(18-31)50-16-6-13-45-15-12-34(47)25-45)27-52-40-20-39(51-26-30-17-29(21-43)22-44-23-30)33(19-37(40)42)24-46-14-3-2-11-38(46)41(48)49/h4-5,7-10,17-20,22-23,34,38,47H,2-3,6,11-16,24-27H2,1H3,(H,48,49).

What are the key properties of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 725.29 g/mol, XLogP of 7.01, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129019988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).