4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one

C24H33N3O4 — CID 91639377

IUPAC4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCCCC2)c(O)c1CN1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C24H33N3O4/c28-23-20(17-26-9-5-2-6-10-26)19-31-24(29)22(23)18-27-13-11-25(12-14-27)15-16-30-21-7-3-1-4-8-21/h1,3-4,7-8,19,28H,2,5-6,9-18H2
InChIKeyFHCYDKJEABUKAD-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.53
Rot. Bonds8

About 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one

4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one (PubChem CID 91639377) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one
PubChem CID91639377
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCCCC2)c(O)c1CN1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C24H33N3O4/c28-23-20(17-26-9-5-2-6-10-26)19-31-24(29)22(23)18-27-13-11-25(12-14-27)15-16-30-21-7-3-1-4-8-21/h1,3-4,7-8,19,28H,2,5-6,9-18H2
InChIKeyFHCYDKJEABUKAD-UHFFFAOYSA-N
XLogP2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one
CID 71701165
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71754396
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
CID 71708767
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one
CID 71829680
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one
CID 71817959
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]piperidin-2-one
CID 70755856
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
4-(4-hydroxyphenyl)-3-phenyl-7-(2-piperidin-1-ylethoxy)chromen-2-one
CID 71818110
5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71701859

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one (CID 91639377) is 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one is O=c1occ(CN2CCCCC2)c(O)c1CN1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one?
The InChIKey is FHCYDKJEABUKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c28-23-20(17-26-9-5-2-6-10-26)19-31-24(29)22(23)18-27-13-11-25(12-14-27)15-16-30-21-7-3-1-4-8-21/h1,3-4,7-8,19,28H,2,5-6,9-18H2.
What are the key properties of 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one?
4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one has a molecular weight of 427.55 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one is sourced from PubChem (CID 91639377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).