6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C93H115N9O16 — CID 158458063

About 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 158458063) has the molecular formula C93H115N9O16 and a molecular weight of 1618.01 g/mol. Its IUPAC name is 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 158458063
• Molecular Formula: C93H115N9O16
• Molecular Weight: 1618.01 g/mol
• Exact Mass: 1616.87
• IUPAC Name: 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2cn[nH]c2)cc1
• InChI: InChI=1S/C32H39N3O5.C31H38N2O6.C30H38N4O5/c36-31(37)9-2-1-5-22-40-30-8-4-3-7-29(30)25-35(19-6-18-34-20-23-39-24-21-34)32(38)28-12-10-26(11-13-28)27-14-16-33-17-15-27;34-30(35)11-2-1-5-20-38-29-9-4-3-8-27(29)24-33(17-7-16-32-18-22-37-23-19-32)31(36)26-14-12-25(13-15-26)28-10-6-21-39-28;35-29(36)9-2-1-5-18-39-28-8-4-3-7-26(28)23-34(15-6-14-33-16-19-38-20-17-33)30(37)25-12-10-24(11-13-25)27-21-31-32-22-27/h3-4,7-8,10-17H,1-2,5-6,9,18-25H2,(H,36,37);3-4,6,8-10,12-15,21H,1-2,5,7,11,16-20,22-24H2,(H,34,35);3-4,7-8,10-13,21-22H,1-2,5-6,9,14-20,23H2,(H,31,32)(H,35,36)/i25D;24D;23D
• InChIKey: HEUWNWRVCRCYMN-ALBRFQIWSA-N
• XLogP: 14.94
• TPSA: 292.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.01
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 158458063) is 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2cn[nH]c2)cc1.

What is the InChIKey of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The InChIKey is HEUWNWRVCRCYMN-ALBRFQIWSA-N. The full InChI is InChI=1S/C32H39N3O5.C31H38N2O6.C30H38N4O5/c36-31(37)9-2-1-5-22-40-30-8-4-3-7-29(30)25-35(19-6-18-34-20-23-39-24-21-34)32(38)28-12-10-26(11-13-28)27-14-16-33-17-15-27;34-30(35)11-2-1-5-20-38-29-9-4-3-8-27(29)24-33(17-7-16-32-18-22-37-23-19-32)31(36)26-14-12-25(13-15-26)28-10-6-21-39-28;35-29(36)9-2-1-5-18-39-28-8-4-3-7-26(28)23-34(15-6-14-33-16-19-38-20-17-33)30(37)25-12-10-24(11-13-25)27-21-31-32-22-27/h3-4,7-8,10-17H,1-2,5-6,9,18-25H2,(H,36,37);3-4,6,8-10,12-15,21H,1-2,5,7,11,16-20,22-24H2,(H,34,35);3-4,7-8,10-13,21-22H,1-2,5-6,9,14-20,23H2,(H,31,32)(H,35,36)/i25D;24D;23D.

What are the key properties of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 1618.01 g/mol, XLogP of 14.94, 45 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 158458063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).