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

C28H39N3O4 — CID 155993040

IUPAC1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(OCCN3CCCC3)c2)CC(O)(COc2ccc(C)cc2)C1
InChIInChI=1S/C28H39N3O4/c1-23-8-10-26(11-9-23)35-22-28(33)20-30(14-15-31(21-28)24(2)32)19-25-6-5-7-27(18-25)34-17-16-29-12-3-4-13-29/h5-11,18,33H,3-4,12-17,19-22H2,1-2H3
InChIKeySJDMZTANWGPOOS-UHFFFAOYSA-N
MW481.64 g/mol
LogP2.94
Rot. Bonds9

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

1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 155993040) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID155993040
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(OCCN3CCCC3)c2)CC(O)(COc2ccc(C)cc2)C1
InChIInChI=1S/C28H39N3O4/c1-23-8-10-26(11-9-23)35-22-28(33)20-30(14-15-31(21-28)24(2)32)19-25-6-5-7-27(18-25)34-17-16-29-12-3-4-13-29/h5-11,18,33H,3-4,12-17,19-22H2,1-2H3
InChIKeySJDMZTANWGPOOS-UHFFFAOYSA-N
XLogP2.94
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768467
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
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
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132767721
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
1-[4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769379
1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767785

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 155993040) is 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-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-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2cccc(OCCN3CCCC3)c2)CC(O)(COc2ccc(C)cc2)C1.
What is the InChIKey of 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is SJDMZTANWGPOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-23-8-10-26(11-9-23)35-22-28(33)20-30(14-15-31(21-28)24(2)32)19-25-6-5-7-27(18-25)34-17-16-29-12-3-4-13-29/h5-11,18,33H,3-4,12-17,19-22H2,1-2H3.
What are the key properties of 1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 481.64 g/mol, XLogP of 2.94, 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-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 155993040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).