2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one

C23H30N3O5+ — CID 7178224

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESCOc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)N4CCCC4)co3)CC2)cc1
InChIInChI=1S/C23H29N3O5/c1-29-19-6-4-18(5-7-19)25-12-10-24(11-13-25)15-20-14-21(27)22(16-30-20)31-17-23(28)26-8-2-3-9-26/h4-7,14,16H,2-3,8-13,15,17H2,1H3/p+1
InChIKeyNRNYKHKSRZDGDY-UHFFFAOYSA-O
MW428.51 g/mol
LogP0.55
Rot. Bonds7

About 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one

2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one (PubChem CID 7178224) has the molecular formula C23H30N3O5+ and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
PubChem CID7178224
Molecular FormulaC23H30N3O5+
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESCOc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)N4CCCC4)co3)CC2)cc1
InChIInChI=1S/C23H29N3O5/c1-29-19-6-4-18(5-7-19)25-12-10-24(11-13-25)15-20-14-21(27)22(16-30-20)31-17-23(28)26-8-2-3-9-26/h4-7,14,16H,2-3,8-13,15,17H2,1H3/p+1
InChIKeyNRNYKHKSRZDGDY-UHFFFAOYSA-O
XLogP0.55
TPSA76.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178463
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
2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82063979
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 44898221
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 16802982
methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8587059
N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7178562
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151972
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
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
N-[(4-methoxyphenyl)methyl]-2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxyacetamide
CID 51044682

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one (CID 7178224) is 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one is COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)N4CCCC4)co3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one?
The InChIKey is NRNYKHKSRZDGDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O5/c1-29-19-6-4-18(5-7-19)25-12-10-24(11-13-25)15-20-14-21(27)22(16-30-20)31-17-23(28)26-8-2-3-9-26/h4-7,14,16H,2-3,8-13,15,17H2,1H3/p+1.
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one?
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one has a molecular weight of 428.51 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one is sourced from PubChem (CID 7178224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).