1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone

C29H41N3O4 — CID 132768467

IUPAC1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)CC(O)(COc2ccc(C)cc2)C1
InChIInChI=1S/C29H41N3O4/c1-24-9-11-27(12-10-24)36-23-29(34)21-31(15-16-32(22-29)25(2)33)20-26-7-6-8-28(19-26)35-18-17-30-13-4-3-5-14-30/h6-12,19,34H,3-5,13-18,20-23H2,1-2H3
InChIKeyNUIKJUCYIJXMMT-UHFFFAOYSA-N
MW495.66 g/mol
LogP3.33
Rot. Bonds9

About 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 132768467) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID132768467
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)CC(O)(COc2ccc(C)cc2)C1
InChIInChI=1S/C29H41N3O4/c1-24-9-11-27(12-10-24)36-23-29(34)21-31(15-16-32(22-29)25(2)33)20-26-7-6-8-28(19-26)35-18-17-30-13-4-3-5-14-30/h6-12,19,34H,3-5,13-18,20-23H2,1-2H3
InChIKeyNUIKJUCYIJXMMT-UHFFFAOYSA-N
XLogP3.33
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 155993040
1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132768055
1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132780995
1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one
CID 129454223
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132773849
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 155993036
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132767721
1-[3-[5-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774368
1-[6-hydroxy-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769240
1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774367
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132766922

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 132768467) is 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)CC(O)(COc2ccc(C)cc2)C1.
What is the InChIKey of 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is NUIKJUCYIJXMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-24-9-11-27(12-10-24)36-23-29(34)21-31(15-16-32(22-29)25(2)33)20-26-7-6-8-28(19-26)35-18-17-30-13-4-3-5-14-30/h6-12,19,34H,3-5,13-18,20-23H2,1-2H3.
What are the key properties of 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 495.66 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 132768467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).