2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid

C26H32N4O3 — CID 90883817

IUPAC2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESO=C(O)CN1CC=C(CC2CC(c3ccc(C/N=N/CCc4ccccc4)cc3)NO2)CC1
InChIInChI=1S/C26H32N4O3/c31-26(32)19-30-14-11-21(12-15-30)16-24-17-25(29-33-24)23-8-6-22(7-9-23)18-28-27-13-10-20-4-2-1-3-5-20/h1-9,11,24-25,29H,10,12-19H2,(H,31,32)/b28-27+
InChIKeyLOFFQTQSZOPIRX-BYYHNAKLSA-N
MW448.57 g/mol
LogP4.32
Rot. Bonds10

About 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid

2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid (PubChem CID 90883817) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
PubChem CID90883817
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESO=C(O)CN1CC=C(CC2CC(c3ccc(C/N=N/CCc4ccccc4)cc3)NO2)CC1
InChIInChI=1S/C26H32N4O3/c31-26(32)19-30-14-11-21(12-15-30)16-24-17-25(29-33-24)23-8-6-22(7-9-23)18-28-27-13-10-20-4-2-1-3-5-20/h1-9,11,24-25,29H,10,12-19H2,(H,31,32)/b28-27+
InChIKeyLOFFQTQSZOPIRX-BYYHNAKLSA-N
XLogP4.32
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
CID 91231168
2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
CID 90907597
2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
CID 91296900
2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70119528
2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70120914
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride
CID 75485433
3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
CID 70118799
2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 24682289
3-[[4-(2-phenylethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-quinolin-2-one
CID 19970012
2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]acetic acid
CID 125146477
2-[1-[[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
CID 70156678
2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89349171

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid (CID 90883817) is 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid is O=C(O)CN1CC=C(CC2CC(c3ccc(C/N=N/CCc4ccccc4)cc3)NO2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The InChIKey is LOFFQTQSZOPIRX-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H32N4O3/c31-26(32)19-30-14-11-21(12-15-30)16-24-17-25(29-33-24)23-8-6-22(7-9-23)18-28-27-13-10-20-4-2-1-3-5-20/h1-9,11,24-25,29H,10,12-19H2,(H,31,32)/b28-27+.
What are the key properties of 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid has a molecular weight of 448.57 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid is sourced from PubChem (CID 90883817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).