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

C39H41Cl3N4O7 — CID 129020636

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

1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129020636) has the molecular formula C39H41Cl3N4O7 and a molecular weight of 784.14 g/mol. Its IUPAC name is 1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129020636
• Molecular Formula: C39H41Cl3N4O7
• Molecular Weight: 784.14 g/mol
• Exact Mass: 782.20
• IUPAC Name: 1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(OCCCNCC(O)CO)c4Cl)c3Cl)c(Cl)cc2CN2CCCCC2C(=O)O)c1
• InChI: InChI=1S/C39H41Cl3N4O7/c40-32-15-28(21-46-12-2-1-9-33(46)39(49)50)35(52-23-26-14-25(17-43)18-45-19-26)16-36(32)53-24-27-6-3-7-30(37(27)41)31-8-4-10-34(38(31)42)51-13-5-11-44-20-29(48)22-47/h3-4,6-8,10,14-16,18-19,29,33,44,47-48H,1-2,5,9,11-13,20-24H2,(H,49,50)
• InChIKey: APDKHMHBKZYLGX-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.14
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129020636) is 1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for 1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(OCCCNCC(O)CO)c4Cl)c3Cl)c(Cl)cc2CN2CCCCC2C(=O)O)c1.

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

The InChIKey is APDKHMHBKZYLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41Cl3N4O7/c40-32-15-28(21-46-12-2-1-9-33(46)39(49)50)35(52-23-26-14-25(17-43)18-45-19-26)16-36(32)53-24-27-6-3-7-30(37(27)41)31-8-4-10-34(38(31)42)51-13-5-11-44-20-29(48)22-47/h3-4,6-8,10,14-16,18-19,29,33,44,47-48H,1-2,5,9,11-13,20-24H2,(H,49,50).

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

1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 784.14 g/mol, XLogP of 6.89, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129020636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).