1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one

C27H36N2O5 — CID 132767785

IUPAC1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCc1ccc(OCC2(O)COCCN(Cc3cccc(OCCCN4CCCC4=O)c3)C2)cc1
InChIInChI=1S/C27H36N2O5/c1-22-8-10-24(11-9-22)34-21-27(31)19-28(14-16-32-20-27)18-23-5-2-6-25(17-23)33-15-4-13-29-12-3-7-26(29)30/h2,5-6,8-11,17,31H,3-4,7,12-16,18-21H2,1H3
InChIKeyRUQCXRYMNYBGMO-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.03
Rot. Bonds10

About 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one

1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one (PubChem CID 132767785) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
PubChem CID132767785
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCc1ccc(OCC2(O)COCCN(Cc3cccc(OCCCN4CCCC4=O)c3)C2)cc1
InChIInChI=1S/C27H36N2O5/c1-22-8-10-24(11-9-22)34-21-27(31)19-28(14-16-32-20-27)18-23-5-2-6-25(17-23)33-15-4-13-29-12-3-7-26(29)30/h2,5-6,8-11,17,31H,3-4,7,12-16,18-21H2,1H3
InChIKeyRUQCXRYMNYBGMO-UHFFFAOYSA-N
XLogP3.03
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767717
4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 155992483
6-[(4-chlorophenoxy)methyl]-4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768621
6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773420
4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132766411
1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one
CID 132781213
4-(2-hydroxyethyl)-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132775657
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 155993040
1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one
CID 155993442
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768467
6-[(3-chlorophenoxy)methyl]-4-[[3-(2-pyrazol-1-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773020
4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132764150

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one (CID 132767785) is 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one is Cc1ccc(OCC2(O)COCCN(Cc3cccc(OCCCN4CCCC4=O)c3)C2)cc1.
What is the InChIKey of 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is RUQCXRYMNYBGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-22-8-10-24(11-9-22)34-21-27(31)19-28(14-16-32-20-27)18-23-5-2-6-25(17-23)33-15-4-13-29-12-3-7-26(29)30/h2,5-6,8-11,17,31H,3-4,7,12-16,18-21H2,1H3.
What are the key properties of 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one?
1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 468.59 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 132767785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).