methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate

C27H30N2O6 — CID 124878472

IUPACmethyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
InChIInChI=1S/C27H30N2O6/c1-33-21-10-8-20(9-11-21)29-14-12-28(13-15-29)18-22-16-24(30)26(32)27(35-22)23(17-25(31)34-2)19-6-4-3-5-7-19/h3-11,16,23,32H,12-15,17-18H2,1-2H3/t23-/m0/s1
InChIKeyLATQHMWJJOSSSR-QHCPKHFHSA-N
MW478.55 g/mol
LogP3.37
Rot. Bonds8

About methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate

methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate (PubChem CID 124878472) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
PubChem CID124878472
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Namemethyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
InChIInChI=1S/C27H30N2O6/c1-33-21-10-8-20(9-11-21)29-14-12-28(13-15-29)18-22-16-24(30)26(32)27(35-22)23(17-25(31)34-2)19-6-4-3-5-7-19/h3-11,16,23,32H,12-15,17-18H2,1-2H3/t23-/m0/s1
InChIKeyLATQHMWJJOSSSR-QHCPKHFHSA-N
XLogP3.37
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
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 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate
CID 110204149
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-(3,5-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 (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
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-(2H-chromen-3-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
CID 124877586
methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate
CID 124878691
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
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate (CID 124878472) is methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate is COC(=O)C[C@@H](c1ccccc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate?
The InChIKey is LATQHMWJJOSSSR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-33-21-10-8-20(9-11-21)29-14-12-28(13-15-29)18-22-16-24(30)26(32)27(35-22)23(17-25(31)34-2)19-6-4-3-5-7-19/h3-11,16,23,32H,12-15,17-18H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate?
methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate has a molecular weight of 478.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 124878472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).