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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C125H154N12O21 — CID 158608101

IUPAC6-[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-3-ylbenzoyl)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(-c2cccnc2)cc1.[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
InChIInChI=1S/2C32H39N3O5.C31H38N2O6.C30H38N4O5/c36-31(37)11-2-1-5-21-40-30-10-4-3-8-29(30)25-35(18-7-17-34-19-22-39-23-20-34)32(38)27-14-12-26(13-15-27)28-9-6-16-33-24-28;36-31(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/h3-4,6,8-10,12-16,24H,1-2,5,7,11,17-23,25H2,(H,36,37);3-4,7-8,10-17H,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)/i2*25D;24D;23D
InChIKeyHWMIOCBKKJSECX-JSCBOJDUSA-N
MW2164.69 g/mol
LogP20.07
Rot. Bonds60

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-3-ylbenzoyl)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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 158608101) has the molecular formula C125H154N12O21 and a molecular weight of 2164.69 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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID158608101
Molecular FormulaC125H154N12O21
Molecular Weight2164.69 g/mol
Exact Mass2163.16
IUPAC Name6-[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-3-ylbenzoyl)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(-c2cccnc2)cc1.[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
InChIInChI=1S/2C32H39N3O5.C31H38N2O6.C30H38N4O5/c36-31(37)11-2-1-5-21-40-30-10-4-3-8-29(30)25-35(18-7-17-34-19-22-39-23-20-34)32(38)27-14-12-26(13-15-27)28-9-6-16-33-24-28;36-31(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/h3-4,6,8-10,12-16,24H,1-2,5,7,11,17-23,25H2,(H,36,37);3-4,7-8,10-17H,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)/i2*25D;24D;23D
InChIKeyHWMIOCBKKJSECX-JSCBOJDUSA-N
XLogP20.07
TPSA384.84 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds60
Heavy Atoms158
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002164.69
LogP ≤ 520.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid with MolForge

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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-3-ylbenzoyl)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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 158608101) 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-3-ylbenzoyl)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-3-ylbenzoyl)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-3-ylbenzoyl)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(-c2cccnc2)cc1.[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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[3-morpholin-4-ylpropyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is HWMIOCBKKJSECX-JSCBOJDUSA-N. The full InChI is InChI=1S/2C32H39N3O5.C31H38N2O6.C30H38N4O5/c36-31(37)11-2-1-5-21-40-30-10-4-3-8-29(30)25-35(18-7-17-34-19-22-39-23-20-34)32(38)27-14-12-26(13-15-27)28-9-6-16-33-24-28;36-31(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/h3-4,6,8-10,12-16,24H,1-2,5,7,11,17-23,25H2,(H,36,37);3-4,7-8,10-17H,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)/i2*25D;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-3-ylbenzoyl)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-3-ylbenzoyl)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 2164.69 g/mol, XLogP of 20.07, 60 rotatable bonds, 5 hydrogen bond donors, and 24 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-3-ylbenzoyl)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 158608101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).