(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C44H50ClN5O5 — CID 139502040

About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 139502040) has the molecular formula C44H50ClN5O5 and a molecular weight of 764.37 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 139502040
• Molecular Formula: C44H50ClN5O5
• Molecular Weight: 764.37 g/mol
• Exact Mass: 763.35
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CC3(CCNCC3)C2)c1
• InChI: InChI=1S/C44H50ClN5O5/c1-31-35(8-5-10-38(31)34-7-4-9-37(20-34)53-18-6-16-49-29-44(30-49)12-14-47-15-13-44)28-55-42-22-41(54-27-33-19-32(23-46)24-48-25-33)36(21-39(42)45)26-50-17-3-2-11-40(50)43(51)52/h4-5,7-10,19-22,24-25,40,47H,2-3,6,11-18,26-30H2,1H3,(H,51,52)/t40-/m0/s1
• InChIKey: VRKDXNDNFWQENQ-FAIXQHPJSA-N
• XLogP: 7.63
• TPSA: 120.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.37
LogP ≤ 5	7.63
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 (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 139502040) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CC3(CCNCC3)C2)c1.

What is the InChIKey of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is VRKDXNDNFWQENQ-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H50ClN5O5/c1-31-35(8-5-10-38(31)34-7-4-9-37(20-34)53-18-6-16-49-29-44(30-49)12-14-47-15-13-44)28-55-42-22-41(54-27-33-19-32(23-46)24-48-25-33)36(21-39(42)45)26-50-17-3-2-11-40(50)43(51)52/h4-5,7-10,19-22,24-25,40,47H,2-3,6,11-18,26-30H2,1H3,(H,51,52)/t40-/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 764.37 g/mol, XLogP of 7.63, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,7-diazaspiro[3.5]nonan-2-yl)propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139502040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).