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

C41H44Cl2N4O6 — CID 129019695

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

1-[[5-chloro-4-[[2-chloro-3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129019695) has the molecular formula C41H44Cl2N4O6 and a molecular weight of 759.73 g/mol. Its IUPAC name is 1-[[5-chloro-4-[[2-chloro-3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]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-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129019695
• Molecular Formula: C41H44Cl2N4O6
• Molecular Weight: 759.73 g/mol
• Exact Mass: 758.26
• IUPAC Name: 1-[[5-chloro-4-[[2-chloro-3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(OCCCN2CCC(O)C2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)c1Cl
• InChI: InChI=1S/C41H44Cl2N4O6/c1-27-33(8-5-11-37(27)51-16-6-13-46-15-12-32(48)24-46)34-9-4-7-30(40(34)43)26-53-39-19-38(52-25-29-17-28(20-44)21-45-22-29)31(18-35(39)42)23-47-14-3-2-10-36(47)41(49)50/h4-5,7-9,11,17-19,21-22,32,36,48H,2-3,6,10,12-16,23-26H2,1H3,(H,49,50)
• InChIKey: MOJKLPUWIVKPDK-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 128.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.73
LogP ≤ 5	7.67
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-4-[[2-chloro-3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]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-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129019695) is 1-[[5-chloro-4-[[2-chloro-3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]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-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]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-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(OCCCN2CCC(O)C2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)c1Cl.

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

The InChIKey is MOJKLPUWIVKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44Cl2N4O6/c1-27-33(8-5-11-37(27)51-16-6-13-46-15-12-32(48)24-46)34-9-4-7-30(40(34)43)26-53-39-19-38(52-25-29-17-28(20-44)21-45-22-29)31(18-35(39)42)23-47-14-3-2-10-36(47)41(49)50/h4-5,7-9,11,17-19,21-22,32,36,48H,2-3,6,10,12-16,23-26H2,1H3,(H,49,50).

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

1-[[5-chloro-4-[[2-chloro-3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 759.73 g/mol, XLogP of 7.67, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-4-[[2-chloro-3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129019695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).