1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C₄₇H₅₄ClN₅O₆ — CID 139491363

About 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 139491363) has the molecular formula C₄₇H₅₄ClN₅O₆ and a molecular weight of 820.43 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 139491363
• Molecular Formula: C₄₇H₅₄ClN₅O₆
• Molecular Weight: 820.43 g/mol
• Exact Mass: 819.38
• IUPAC Name: 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCCC(=O)N3)CC2)c1C
• InChI: InChI=1S/C47H54ClN5O6/c1-32-36(9-5-10-38(32)39-11-6-13-42(33(39)2)57-22-8-18-52-20-16-47(17-21-52)15-7-14-45(54)51-47)31-59-44-25-43(58-30-35-23-34(26-49)27-50-28-35)37(24-40(44)48)29-53-19-4-3-12-41(53)46(55)56/h5-6,9-11,13,23-25,27-28,41H,3-4,7-8,12,14-22,29-31H2,1-2H3,(H,51,54)(H,55,56)
• InChIKey: VNSZQRIGNAFZKC-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 137.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.43
LogP ≤ 5	8.39
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-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 139491363) is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCCC(=O)N3)CC2)c1C.

What is the InChIKey of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is VNSZQRIGNAFZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN5O6/c1-32-36(9-5-10-38(32)39-11-6-13-42(33(39)2)57-22-8-18-52-20-16-47(17-21-52)15-7-14-45(54)51-47)31-59-44-25-43(58-30-35-23-34(26-49)27-50-28-35)37(24-40(44)48)29-53-19-4-3-12-41(53)46(55)56/h5-6,9-11,13,23-25,27-28,41H,3-4,7-8,12,14-22,29-31H2,1-2H3,(H,51,54)(H,55,56).

What are the key properties of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 820.43 g/mol, XLogP of 8.39, 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-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,9-diazaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139491363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139491363 — identifiers, structure, computed properties (public domain)

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