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;3-hydroxypropanoic acid

C41H49ClN4O10 — CID 145296411

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;3-hydroxypropanoic 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;3-hydroxypropanoic acid (PubChem CID 145296411) has the molecular formula C41H49ClN4O10 and a molecular weight of 793.31 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;3-hydroxypropanoic 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;3-hydroxypropanoic acid
• PubChem CID: 145296411
• Molecular Formula: C41H49ClN4O10
• Molecular Weight: 793.31 g/mol
• Exact Mass: 792.31
• 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;3-hydroxypropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C(N)=O)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(C(=O)O)CC2)c1C.O=C(O)CCO
• InChI: InChI=1S/C38H43ClN4O7.C3H6O3/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;4-2-1-3(5)6/h3-4,6-9,16-18,20-21,47H,5,10-15,19,22-23,40H2,1-2H3,(H2,41,44)(H,45,46);4H,1-2H2,(H,5,6)
• InChIKey: CGRQLHGJAMAEFP-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 227.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.31
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	6
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-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxypropanoic 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;3-hydroxypropanoic acid (CID 145296411) 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;3-hydroxypropanoic 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;3-hydroxypropanoic 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;3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3cncc(C(N)=O)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(C(=O)O)CC2)c1C.O=C(O)CCO.

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;3-hydroxypropanoic acid?

The InChIKey is CGRQLHGJAMAEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN4O7.C3H6O3/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;4-2-1-3(5)6/h3-4,6-9,16-18,20-21,47H,5,10-15,19,22-23,40H2,1-2H3,(H2,41,44)(H,45,46);4H,1-2H2,(H,5,6).

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;3-hydroxypropanoic 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;3-hydroxypropanoic acid has a molecular weight of 793.31 g/mol, XLogP of 4.87, 17 rotatable bonds, 6 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-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxypropanoic acid is sourced from PubChem (CID 145296411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).