methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate

C30H36N2O9 — CID 110206412

About methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate

methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 110206412) has the molecular formula C30H36N2O9 and a molecular weight of 568.62 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
• PubChem CID: 110206412
• Molecular Formula: C30H36N2O9
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.24
• IUPAC Name: methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
• SMILES: COC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
• InChI: InChI=1S/C30H36N2O9/c1-36-21-8-6-20(7-9-21)32-12-10-31(11-13-32)18-22-16-24(33)28(35)29(41-22)23(17-27(34)39-4)19-14-25(37-2)30(40-5)26(15-19)38-3/h6-9,14-16,23,35H,10-13,17-18H2,1-5H3
• InChIKey: MJUHDOMHRUTAHU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 120.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?

The IUPAC name of methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate (CID 110206412) is methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate.

What is the SMILES notation for methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?

The canonical SMILES for methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate is COC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O.

What is the InChIKey of methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?

The InChIKey is MJUHDOMHRUTAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O9/c1-36-21-8-6-20(7-9-21)32-12-10-31(11-13-32)18-22-16-24(33)28(35)29(41-22)23(17-27(34)39-4)19-14-25(37-2)30(40-5)26(15-19)38-3/h6-9,14-16,23,35H,10-13,17-18H2,1-5H3.

What are the key properties of methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?

methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 568.62 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 110206412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).