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

C38H43ClN4O7 — CID 129049448

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

1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 129049448) has the molecular formula C38H43ClN4O7 and a molecular weight of 703.24 g/mol. Its IUPAC name is 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
• PubChem CID: 129049448
• Molecular Formula: C38H43ClN4O7
• Molecular Weight: 703.24 g/mol
• Exact Mass: 702.28
• IUPAC Name: 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C(N)=O)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(C(=O)O)CC2)c1C
• InChI: InChI=1S/C38H43ClN4O7/c1-24-27(23-50-35-18-34(28(19-40)17-32(35)39)49-22-26-16-29(36(41)44)21-42-20-26)6-3-7-30(24)31-8-4-9-33(25(31)2)48-15-5-12-43-13-10-38(47,11-14-43)37(45)46/h3-4,6-9,16-18,20-21,47H,5,10-15,19,22-23,40H2,1-2H3,(H2,41,44)(H,45,46)
• InChIKey: FZWSZKNONUXVLS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 170.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.24
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
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-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid (CID 129049448) is 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C(N)=O)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(C(=O)O)CC2)c1C.

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

The InChIKey is FZWSZKNONUXVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN4O7/c1-24-27(23-50-35-18-34(28(19-40)17-32(35)39)49-22-26-16-29(36(41)44)21-42-20-26)6-3-7-30(24)31-8-4-9-33(25(31)2)48-15-5-12-43-13-10-38(47,11-14-43)37(45)46/h3-4,6-9,16-18,20-21,47H,5,10-15,19,22-23,40H2,1-2H3,(H2,41,44)(H,45,46).

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

1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 703.24 g/mol, XLogP of 5.41, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 129049448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).