1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid

C42H49ClN4O9 — CID 145296237

About 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid

1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid (PubChem CID 145296237) has the molecular formula C42H49ClN4O9 and a molecular weight of 789.33 g/mol. Its IUPAC name is 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid
• PubChem CID: 145296237
• Molecular Formula: C42H49ClN4O9
• Molecular Weight: 789.33 g/mol
• Exact Mass: 788.32
• IUPAC Name: 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)C(=O)O.Cc1cc(CN)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(OCCCN3CCC(O)(C(=O)O)CC3)c2Cl)c1C
• InChI: InChI=1S/C38H41ClN4O6.C4H8O3/c1-25-16-30(20-41)35(48-23-28-17-27(19-40)21-42-22-28)18-34(25)49-24-29-6-3-7-31(26(29)2)32-8-4-9-33(36(32)39)47-15-5-12-43-13-10-38(46,11-14-43)37(44)45;1-3(2-5)4(6)7/h3-4,6-9,16-18,21-22,46H,5,10-15,20,23-24,41H2,1-2H3,(H,44,45);3,5H,2H2,1H3,(H,6,7)
• InChIKey: DDLKDSPGWVCXHX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 208.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.33
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid (CID 145296237) is 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid is CC(CO)C(=O)O.Cc1cc(CN)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(OCCCN3CCC(O)(C(=O)O)CC3)c2Cl)c1C.

What is the InChIKey of 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid?

The InChIKey is DDLKDSPGWVCXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN4O6.C4H8O3/c1-25-16-30(20-41)35(48-23-28-17-27(19-40)21-42-22-28)18-34(25)49-24-29-6-3-7-31(26(29)2)32-8-4-9-33(36(32)39)47-15-5-12-43-13-10-38(46,11-14-43)37(44)45;1-3(2-5)4(6)7/h3-4,6-9,16-18,21-22,46H,5,10-15,20,23-24,41H2,1-2H3,(H,44,45);3,5H,2H2,1H3,(H,6,7).

What are the key properties of 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid?

1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid has a molecular weight of 789.33 g/mol, XLogP of 5.89, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 145296237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).