5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one

C26H28ClN3O3 — CID 71701859

IUPAC5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
SMILESO=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c1CN1CCc2ccccc2C1
InChIInChI=1S/C26H28ClN3O3/c27-22-5-7-23(8-6-22)30-13-11-28(12-14-30)16-21-18-33-26(32)24(25(21)31)17-29-10-9-19-3-1-2-4-20(19)15-29/h1-8,18,31H,9-17H2
InChIKeyQJSRWYGDUVUWJD-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.88
Rot. Bonds5

About 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one

5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one (PubChem CID 71701859) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one.

Molecular Properties

Compound Name5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
PubChem CID71701859
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
SMILESO=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c1CN1CCc2ccccc2C1
InChIInChI=1S/C26H28ClN3O3/c27-22-5-7-23(8-6-22)30-13-11-28(12-14-30)16-21-18-33-26(32)24(25(21)31)17-29-10-9-19-3-1-2-4-20(19)15-29/h1-8,18,31H,9-17H2
InChIKeyQJSRWYGDUVUWJD-UHFFFAOYSA-N
XLogP3.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one
CID 71709932
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one
CID 98207289
3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
CID 71700964
1-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine
CID 764693
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one
CID 71704425
4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one
CID 91639377
2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 115903994
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151972
4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 54721006
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
CID 71708631

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one?
The IUPAC name of 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one (CID 71701859) is 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one.
What is the SMILES notation for 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one?
The canonical SMILES for 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one is O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c1CN1CCc2ccccc2C1.
What is the InChIKey of 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one?
The InChIKey is QJSRWYGDUVUWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c27-22-5-7-23(8-6-22)30-13-11-28(12-14-30)16-21-18-33-26(32)24(25(21)31)17-29-10-9-19-3-1-2-4-20(19)15-29/h1-8,18,31H,9-17H2.
What are the key properties of 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one?
5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one has a molecular weight of 465.98 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one is sourced from PubChem (CID 71701859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).