(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C48H59N5O6 — CID 163865561

About (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 163865561) has the molecular formula C48H59N5O6 and a molecular weight of 802.03 g/mol. Its IUPAC name is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 163865561
• Molecular Formula: C48H59N5O6
• Molecular Weight: 802.03 g/mol
• Exact Mass: 801.45
• IUPAC Name: (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(OCCCN3CCC(N4CCOCC4)CC3)c2C)c1C
• InChI: InChI=1S/C48H59N5O6/c1-34-25-40(31-53-17-5-4-12-44(53)48(54)55)47(58-32-38-26-37(28-49)29-50-30-38)27-46(34)59-33-39-9-6-10-42(35(39)2)43-11-7-13-45(36(43)3)57-22-8-16-51-18-14-41(15-19-51)52-20-23-56-24-21-52/h6-7,9-11,13,25-27,29-30,41,44H,4-5,8,12,14-24,31-33H2,1-3H3,(H,54,55)/t44-/m0/s1
• InChIKey: PGHSYCBFENHLGT-SJARJILFSA-N
• XLogP: 7.71
• TPSA: 120.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.03
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
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 (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 163865561) is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(OCCCN3CCC(N4CCOCC4)CC3)c2C)c1C.

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

The InChIKey is PGHSYCBFENHLGT-SJARJILFSA-N. The full InChI is InChI=1S/C48H59N5O6/c1-34-25-40(31-53-17-5-4-12-44(53)48(54)55)47(58-32-38-26-37(28-49)29-50-30-38)27-46(34)59-33-39-9-6-10-42(35(39)2)43-11-7-13-45(36(43)3)57-22-8-16-51-18-14-41(15-19-51)52-20-23-56-24-21-52/h6-7,9-11,13,25-27,29-30,41,44H,4-5,8,12,14-24,31-33H2,1-3H3,(H,54,55)/t44-/m0/s1.

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

(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 802.03 g/mol, XLogP of 7.71, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-5-methyl-4-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 163865561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).