[(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate

C29H29N3O6 — CID 46084097

IUPAC[(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1
InChIInChI=1S/C29H29N3O6/c1-20(38-21(2)33)29(35)32-13-11-31(12-14-32)17-25-15-27(34)28(19-36-25)37-18-22-7-9-23(10-8-22)26-6-4-3-5-24(26)16-30/h3-10,15,19-20H,11-14,17-18H2,1-2H3/t20-/m0/s1
InChIKeyMQLOCGJXAJFVFG-FQEVSTJZSA-N
MW515.57 g/mol
LogP3.35
Rot. Bonds8

About [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 46084097) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
PubChem CID46084097
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Name[(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1
InChIInChI=1S/C29H29N3O6/c1-20(38-21(2)33)29(35)32-13-11-31(12-14-32)17-25-15-27(34)28(19-36-25)37-18-22-7-9-23(10-8-22)26-6-4-3-5-24(26)16-30/h3-10,15,19-20H,11-14,17-18H2,1-2H3/t20-/m0/s1
InChIKeyMQLOCGJXAJFVFG-FQEVSTJZSA-N
XLogP3.35
TPSA113.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile
CID 46084090
[3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate
CID 46084094
[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 92762004
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one
CID 92756792
4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46103448
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one
CID 46103432
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46103641
5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 92762143
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
CID 75159586

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate (CID 46084097) is [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1.
What is the InChIKey of [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is MQLOCGJXAJFVFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-20(38-21(2)33)29(35)32-13-11-31(12-14-32)17-25-15-27(34)28(19-36-25)37-18-22-7-9-23(10-8-22)26-6-4-3-5-24(26)16-30/h3-10,15,19-20H,11-14,17-18H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
[(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 515.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 46084097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).