methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate

C25H34N2O6 — CID 124878691

IUPACmethyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate
SMILESCOC(=O)C[C@@H](CC(C)C)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
InChIInChI=1S/C25H34N2O6/c1-17(2)13-18(14-23(29)32-4)25-24(30)22(28)15-21(33-25)16-26-9-11-27(12-10-26)19-5-7-20(31-3)8-6-19/h5-8,15,17-18,30H,9-14,16H2,1-4H3/t18-/m1/s1
InChIKeyMGFGBOOORNYWMN-GOSISDBHSA-N
MW458.56 g/mol
LogP3.37
Rot. Bonds9

About methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate

methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate (PubChem CID 124878691) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate
PubChem CID124878691
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Namemethyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate
SMILESCOC(=O)C[C@@H](CC(C)C)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
InChIInChI=1S/C25H34N2O6/c1-17(2)13-18(14-23(29)32-4)25-24(30)22(28)15-21(33-25)16-26-9-11-27(12-10-26)19-5-7-20(31-3)8-6-19/h5-8,15,17-18,30H,9-14,16H2,1-4H3/t18-/m1/s1
InChIKeyMGFGBOOORNYWMN-GOSISDBHSA-N
XLogP3.37
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
CID 124878472
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
CID 110204935
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 110206412
methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate
CID 124876870
methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate
CID 124876034
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate
CID 110204149
4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
CID 124879551
4-[5-[1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
CID 110207427
methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
CID 124877586
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 110207805
methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
CID 124878362
methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 91637779

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate?
The IUPAC name of methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate (CID 124878691) is methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate.
What is the SMILES notation for methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate?
The canonical SMILES for methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate is COC(=O)C[C@@H](CC(C)C)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O.
What is the InChIKey of methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate?
The InChIKey is MGFGBOOORNYWMN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-17(2)13-18(14-23(29)32-4)25-24(30)22(28)15-21(33-25)16-26-9-11-27(12-10-26)19-5-7-20(31-3)8-6-19/h5-8,15,17-18,30H,9-14,16H2,1-4H3/t18-/m1/s1.
What are the key properties of methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate?
methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate has a molecular weight of 458.56 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate is sourced from PubChem (CID 124878691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).