2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile

C29H31N3O6 — CID 46084090

IUPAC2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile
SMILESCOCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1
InChIInChI=1S/C29H31N3O6/c1-35-14-15-36-21-29(34)32-12-10-31(11-13-32)18-25-16-27(33)28(20-37-25)38-19-22-6-8-23(9-7-22)26-5-3-2-4-24(26)17-30/h2-9,16,20H,10-15,18-19,21H2,1H3
InChIKeyFJIBQXGPHOQWAU-UHFFFAOYSA-N
MW517.58 g/mol
LogP3.06
Rot. Bonds11

About 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile

2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile (PubChem CID 46084090) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile
PubChem CID46084090
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile
SMILESCOCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1
InChIInChI=1S/C29H31N3O6/c1-35-14-15-36-21-29(34)32-12-10-31(11-13-32)18-25-16-27(33)28(20-37-25)38-19-22-6-8-23(9-7-22)26-5-3-2-4-24(26)17-30/h2-9,16,20H,10-15,18-19,21H2,1H3
InChIKeyFJIBQXGPHOQWAU-UHFFFAOYSA-N
XLogP3.06
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46084097
[3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate
CID 46084094
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one
CID 46083985
4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46103448
2-[4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 30739189
methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate
CID 42691727
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
CID 75159586
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile (CID 46084090) is 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile is COCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1.
What is the InChIKey of 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile?
The InChIKey is FJIBQXGPHOQWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-35-14-15-36-21-29(34)32-12-10-31(11-13-32)18-25-16-27(33)28(20-37-25)38-19-22-6-8-23(9-7-22)26-5-3-2-4-24(26)17-30/h2-9,16,20H,10-15,18-19,21H2,1H3.
What are the key properties of 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile?
2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile has a molecular weight of 517.58 g/mol, XLogP of 3.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile is sourced from PubChem (CID 46084090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).