1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone

C27H34N4O4 — CID 132768055

IUPAC1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(OCCn3cc(C)cn3)c2)CC(O)(COc2ccccc2)C1
InChIInChI=1S/C27H34N4O4/c1-22-16-28-31(17-22)13-14-34-26-10-6-7-24(15-26)18-29-11-12-30(23(2)32)20-27(33,19-29)21-35-25-8-4-3-5-9-25/h3-10,15-17,33H,11-14,18-21H2,1-2H3
InChIKeyCGSSOUNKNXEEQN-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.74
Rot. Bonds9

About 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 132768055) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID132768055
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(OCCn3cc(C)cn3)c2)CC(O)(COc2ccccc2)C1
InChIInChI=1S/C27H34N4O4/c1-22-16-28-31(17-22)13-14-34-26-10-6-7-24(15-26)18-29-11-12-30(23(2)32)20-27(33,19-29)21-35-25-8-4-3-5-9-25/h3-10,15-17,33H,11-14,18-21H2,1-2H3
InChIKeyCGSSOUNKNXEEQN-UHFFFAOYSA-N
XLogP2.74
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768467
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132769283
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132773849
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
3-(4-methylpyrazol-1-yl)-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]propanamide
CID 48626511
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-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132780995
1-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3-(phenoxymethyl)piperidin-3-ol
CID 132766921
1-[3-[5-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774368
1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774367
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone (CID 132768055) is 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2cccc(OCCn3cc(C)cn3)c2)CC(O)(COc2ccccc2)C1.
What is the InChIKey of 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CGSSOUNKNXEEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-22-16-28-31(17-22)13-14-34-26-10-6-7-24(15-26)18-29-11-12-30(23(2)32)20-27(33,19-29)21-35-25-8-4-3-5-9-25/h3-10,15-17,33H,11-14,18-21H2,1-2H3.
What are the key properties of 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 478.59 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 132768055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).