1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

C29H41N3O4 — CID 132768465

IUPAC1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)CC(O)(COc2cc(C)cc(C)c2)C1
InChIInChI=1S/C29H41N3O4/c1-22-6-5-7-26(15-22)31-10-8-28(34,9-11-31)18-30-12-13-32(25(4)33)20-29(35,19-30)21-36-27-16-23(2)14-24(3)17-27/h5-7,14-17,34-35H,8-13,18-21H2,1-4H3
InChIKeyPOABDFPBQVDCOE-UHFFFAOYSA-N
MW495.66 g/mol
LogP2.92
Rot. Bonds6

About 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 132768465) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID132768465
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)CC(O)(COc2cc(C)cc(C)c2)C1
InChIInChI=1S/C29H41N3O4/c1-22-6-5-7-26(15-22)31-10-8-28(34,9-11-31)18-30-12-13-32(25(4)33)20-29(35,19-30)21-36-27-16-23(2)14-24(3)17-27/h5-7,14-17,34-35H,8-13,18-21H2,1-4H3
InChIKeyPOABDFPBQVDCOE-UHFFFAOYSA-N
XLogP2.92
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone
CID 132767337
1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132765532
1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132772864
1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 132765519
2-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 132764302
4-(aminomethyl)-1-(3-methylphenyl)piperidin-4-ol
CID 82286378
1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
CID 132771183
4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]piperidin-4-ol
CID 62221487
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133073576
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 155993040
4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132772335

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 132768465) is 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)CC(O)(COc2cc(C)cc(C)c2)C1.
What is the InChIKey of 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is POABDFPBQVDCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-22-6-5-7-26(15-22)31-10-8-28(34,9-11-31)18-30-12-13-32(25(4)33)20-29(35,19-30)21-36-27-16-23(2)14-24(3)17-27/h5-7,14-17,34-35H,8-13,18-21H2,1-4H3.
What are the key properties of 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 495.66 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 132768465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).