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

C28H32N2O6S — CID 124876034

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

methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 124876034) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate
• PubChem CID: 124876034
• Molecular Formula: C28H32N2O6S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.20
• IUPAC Name: methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate
• SMILES: COC(=O)C[C@H](c1ccc(SC)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
• InChI: InChI=1S/C28H32N2O6S/c1-34-21-8-6-20(7-9-21)30-14-12-29(13-15-30)18-22-16-25(31)27(33)28(36-22)24(17-26(32)35-2)19-4-10-23(37-3)11-5-19/h4-11,16,24,33H,12-15,17-18H2,1-3H3/t24-/m1/s1
• InChIKey: DWPIPFPFORZXPD-XMMPIXPASA-N
• XLogP: 4.09
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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]-3-(4-methylsulfanylphenyl)propanoate?

The IUPAC name of methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate (CID 124876034) is methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate.

What is the SMILES notation for methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate?

The canonical SMILES for methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate is COC(=O)C[C@H](c1ccc(SC)cc1)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]-3-(4-methylsulfanylphenyl)propanoate?

The InChIKey is DWPIPFPFORZXPD-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-34-21-8-6-20(7-9-21)30-14-12-29(13-15-30)18-22-16-25(31)27(33)28(36-22)24(17-26(32)35-2)19-4-10-23(37-3)11-5-19/h4-11,16,24,33H,12-15,17-18H2,1-3H3/t24-/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]-3-(4-methylsulfanylphenyl)propanoate?

methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 524.64 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 124876034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).