6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid

C31H38N2O6 — CID 121270185

IUPAC6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C31H38N2O6/c34-30(35)9-2-1-5-19-39-29-8-4-3-7-27(29)23-33(16-6-15-32-17-21-37-22-18-32)31(36)26-12-10-25(11-13-26)28-14-20-38-24-28/h3-4,7-8,10-14,20,24H,1-2,5-6,9,15-19,21-23H2,(H,34,35)/i23D
InChIKeyBBUYSKLRYQBGCP-WBQFYUNPSA-N
MW535.66 g/mol
LogP5.34
Rot. Bonds15

About 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270185) has the molecular formula C31H38N2O6 and a molecular weight of 535.66 g/mol. Its IUPAC name is 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID121270185
Molecular FormulaC31H38N2O6
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC Name6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C31H38N2O6/c34-30(35)9-2-1-5-19-39-29-8-4-3-7-27(29)23-33(16-6-15-32-17-21-37-22-18-32)31(36)26-12-10-25(11-13-26)28-14-20-38-24-28/h3-4,7-8,10-14,20,24H,1-2,5-6,9,15-19,21-23H2,(H,34,35)/i23D
InChIKeyBBUYSKLRYQBGCP-WBQFYUNPSA-N
XLogP5.34
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

6-[2-[[(1-deuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-3-morpholin-4-ylpropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[3-morpholin-4-ylpropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 158637000
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide
CID 157080664
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 145060830
6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 121270426
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 159218144
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270909
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
N-benzyl-N-[deuterio-[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 121270438
N-[(1-methylpyrrol-2-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 1060482

Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid (CID 121270185) is 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccoc2)cc1.
What is the InChIKey of 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is BBUYSKLRYQBGCP-WBQFYUNPSA-N. The full InChI is InChI=1S/C31H38N2O6/c34-30(35)9-2-1-5-19-39-29-8-4-3-7-27(29)23-33(16-6-15-32-17-21-37-22-18-32)31(36)26-12-10-25(11-13-26)28-14-20-38-24-28/h3-4,7-8,10-14,20,24H,1-2,5-6,9,15-19,21-23H2,(H,34,35)/i23D.
What are the key properties of 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 535.66 g/mol, XLogP of 5.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).