5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one

C26H26ClN3O4 — CID 135151972

IUPAC5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
SMILESO=C(COc1coc(CN2Cc3ccccc3C2)cc1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26ClN3O4/c27-21-5-7-22(8-6-21)29-9-11-30(12-10-29)26(32)18-34-25-17-33-23(13-24(25)31)16-28-14-19-3-1-2-4-20(19)15-28/h1-8,13,17H,9-12,14-16,18H2
InChIKeyCQMGIPZUNRZDAO-UHFFFAOYSA-N
MW479.96 g/mol
LogP3.54
Rot. Bonds6

About 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (PubChem CID 135151972) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
PubChem CID135151972
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
SMILESO=C(COc1coc(CN2Cc3ccccc3C2)cc1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26ClN3O4/c27-21-5-7-22(8-6-21)29-9-11-30(12-10-29)26(32)18-34-25-17-33-23(13-24(25)31)16-28-14-19-3-1-2-4-20(19)15-28/h1-8,13,17H,9-12,14-16,18H2
InChIKeyCQMGIPZUNRZDAO-UHFFFAOYSA-N
XLogP3.54
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135152128
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 16803012
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
CID 51052315
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one
CID 75491521
2-(morpholin-4-ylmethyl)-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]pyran-4-one
CID 71708802
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899
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-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-2-(piperidin-1-ylmethyl)pyran-4-one
CID 71703323
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 16802982
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82063979

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (CID 135151972) is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.
What is the SMILES notation for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The canonical SMILES for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is O=C(COc1coc(CN2Cc3ccccc3C2)cc1=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The InChIKey is CQMGIPZUNRZDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c27-21-5-7-22(8-6-21)29-9-11-30(12-10-29)26(32)18-34-25-17-33-23(13-24(25)31)16-28-14-19-3-1-2-4-20(19)15-28/h1-8,13,17H,9-12,14-16,18H2.
What are the key properties of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one has a molecular weight of 479.96 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is sourced from PubChem (CID 135151972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).