4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol

C28H37N3O4 — CID 155992483

IUPAC4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1ccc(OCC2(O)COCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)C2)cc1
InChIInChI=1S/C28H37N3O4/c1-22-8-10-26(11-9-22)35-21-28(32)19-30(13-15-33-20-28)18-25-6-4-7-27(17-25)34-14-5-12-31-24(3)16-23(2)29-31/h4,6-11,16-17,32H,5,12-15,18-21H2,1-3H3
InChIKeyGDYVSAHUXSEWDB-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.92
Rot. Bonds10

About 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol

4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 155992483) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID155992483
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1ccc(OCC2(O)COCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)C2)cc1
InChIInChI=1S/C28H37N3O4/c1-22-8-10-26(11-9-22)35-21-28(32)19-30(13-15-33-20-28)18-25-6-4-7-27(17-25)34-14-5-12-31-24(3)16-23(2)29-31/h4,6-11,16-17,32H,5,12-15,18-21H2,1-3H3
InChIKeyGDYVSAHUXSEWDB-UHFFFAOYSA-N
XLogP3.92
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-chlorophenoxy)methyl]-4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768621
1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767785
1-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3-(phenoxymethyl)piperidin-3-ol
CID 132766921
6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773420
(3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol
CID 155993489
4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132766411
4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132764150
6-[(3-chlorophenoxy)methyl]-4-[[3-(2-pyrazol-1-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773020
4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768450
4-(2-hydroxyethyl)-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132775657
4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768790
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol (CID 155992483) is 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol is Cc1ccc(OCC2(O)COCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)C2)cc1.
What is the InChIKey of 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is GDYVSAHUXSEWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-22-8-10-26(11-9-22)35-21-28(32)19-30(13-15-33-20-28)18-25-6-4-7-27(17-25)34-14-5-12-31-24(3)16-23(2)29-31/h4,6-11,16-17,32H,5,12-15,18-21H2,1-3H3.
What are the key properties of 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 479.62 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 155992483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).