(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C22H28N4O3 — CID 155917671

IUPAC(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@@H]2O)on1
InChIInChI=1S/C22H28N4O3/c1-17-10-21(29-24-17)12-19-14-26(15-22(19)27)13-18-4-2-5-20(11-18)28-9-3-7-25-8-6-23-16-25/h2,4-6,8,10-11,16,19,22,27H,3,7,9,12-15H2,1H3/t19-,22+/m1/s1
InChIKeyVSOTZAFZDWHHIY-KNQAVFIVSA-N
MW396.49 g/mol
LogP2.68
Rot. Bonds9

About (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 155917671) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID155917671
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@@H]2O)on1
InChIInChI=1S/C22H28N4O3/c1-17-10-21(29-24-17)12-19-14-26(15-22(19)27)13-18-4-2-5-20(11-18)28-9-3-7-25-8-6-23-16-25/h2,4-6,8,10-11,16,19,22,27H,3,7,9,12-15H2,1H3/t19-,22+/m1/s1
InChIKeyVSOTZAFZDWHHIY-KNQAVFIVSA-N
XLogP2.68
TPSA76.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 154914372
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134706301
(3R,4R)-1-[[3-(5-methylfuran-2-yl)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714581
(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134711826
(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671919
(3S)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99940725
(3R,4R)-1-[(6-methoxy-3-pyridinyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134695758
(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172666144
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol
CID 134712466
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 134700446
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
(3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134701101

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 155917671) is (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@@H]2O)on1.
What is the InChIKey of (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is VSOTZAFZDWHHIY-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-17-10-21(29-24-17)12-19-14-26(15-22(19)27)13-18-4-2-5-20(11-18)28-9-3-7-25-8-6-23-16-25/h2,4-6,8,10-11,16,19,22,27H,3,7,9,12-15H2,1H3/t19-,22+/m1/s1.
What are the key properties of (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 396.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155917671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).