5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one

C24H27N2O3+ — CID 7178406

IUPAC5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one
SMILESC[C@@H](Oc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)c1ccccc1
InChIInChI=1S/C24H26N2O3/c1-19(20-8-4-2-5-9-20)29-24-18-28-22(16-23(24)27)17-25-12-14-26(15-13-25)21-10-6-3-7-11-21/h2-11,16,18-19H,12-15,17H2,1H3/p+1/t19-/m1/s1
InChIKeyNHEBIKYUZGAERB-LJQANCHMSA-O
MW391.49 g/mol
LogP2.68
Rot. Bonds6

About 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one

5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one (PubChem CID 7178406) has the molecular formula C24H27N2O3+ and a molecular weight of 391.49 g/mol. Its IUPAC name is 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one
PubChem CID7178406
Molecular FormulaC24H27N2O3+
Molecular Weight391.49 g/mol
Exact Mass391.20
IUPAC Name5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one
SMILESC[C@@H](Oc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)c1ccccc1
InChIInChI=1S/C24H26N2O3/c1-19(20-8-4-2-5-9-20)29-24-18-28-22(16-23(24)27)17-25-12-14-26(15-13-25)21-10-6-3-7-11-21/h2-11,16,18-19H,12-15,17H2,1H3/p+1/t19-/m1/s1
InChIKeyNHEBIKYUZGAERB-LJQANCHMSA-O
XLogP2.68
TPSA47.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 7178353
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178461
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one
CID 7178437
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178463
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7178562
2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7178576
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
5-[(2-fluorophenyl)methoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 7178642
N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7293016
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-phenylpiperazin-1-ium
CID 7440782
N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 16802988

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one (CID 7178406) is 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one is C[C@@H](Oc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)c1ccccc1.
What is the InChIKey of 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one?
The InChIKey is NHEBIKYUZGAERB-LJQANCHMSA-O. The full InChI is InChI=1S/C24H26N2O3/c1-19(20-8-4-2-5-9-20)29-24-18-28-22(16-23(24)27)17-25-12-14-26(15-13-25)21-10-6-3-7-11-21/h2-11,16,18-19H,12-15,17H2,1H3/p+1/t19-/m1/s1.
What are the key properties of 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one?
5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one has a molecular weight of 391.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 7178406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).