(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C44H49ClN4O6 — CID 139501894

About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 139501894) has the molecular formula C44H49ClN4O6 and a molecular weight of 765.35 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 139501894
• Molecular Formula: C44H49ClN4O6
• Molecular Weight: 765.35 g/mol
• Exact Mass: 764.33
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(COC3)C2)c1C
• InChI: InChI=1S/C44H49ClN4O6/c1-30-34(8-5-9-36(30)37-10-6-12-40(31(37)2)53-17-7-14-48-16-13-44(27-48)28-52-29-44)26-55-42-20-41(54-25-33-18-32(21-46)22-47-23-33)35(19-38(42)45)24-49-15-4-3-11-39(49)43(50)51/h5-6,8-10,12,18-20,22-23,39H,3-4,7,11,13-17,24-29H2,1-2H3,(H,50,51)/t39-/m0/s1
• InChIKey: RBQMTLHXQXIXMN-KDXMTYKHSA-N
• XLogP: 7.98
• TPSA: 117.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.35
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
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-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 139501894) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(COC3)C2)c1C.

What is the InChIKey of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is RBQMTLHXQXIXMN-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H49ClN4O6/c1-30-34(8-5-9-36(30)37-10-6-12-40(31(37)2)53-17-7-14-48-16-13-44(27-48)28-52-29-44)26-55-42-20-41(54-25-33-18-32(21-46)22-47-23-33)35(19-38(42)45)24-49-15-4-3-11-39(49)43(50)51/h5-6,8-10,12,18-20,22-23,39H,3-4,7,11,13-17,24-29H2,1-2H3,(H,50,51)/t39-/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 765.35 g/mol, XLogP of 7.98, 15 rotatable bonds, 1 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-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139501894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).