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

C29H32N2O8 — CID 124876870

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

methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate (PubChem CID 124876870) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate
• PubChem CID: 124876870
• Molecular Formula: C29H32N2O8
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate
• SMILES: COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
• InChI: InChI=1S/C29H32N2O8/c1-36-22-10-8-21(9-11-22)31-14-12-30(13-15-31)18-23-16-25(32)27(34)28(39-23)24(17-26(33)37-2)19-4-6-20(7-5-19)29(35)38-3/h4-11,16,24,34H,12-15,17-18H2,1-3H3/t24-/m0/s1
• InChIKey: HGVBUDYXQXTHQL-DEOSSOPVSA-N
• XLogP: 3.16
• TPSA: 118.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate?

The IUPAC name of 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) is methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate.

What is the SMILES notation for methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate is COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O.

What is the InChIKey of methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate?

The InChIKey is HGVBUDYXQXTHQL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-36-22-10-8-21(9-11-22)31-14-12-30(13-15-31)18-23-16-25(32)27(34)28(39-23)24(17-26(33)37-2)19-4-6-20(7-5-19)29(35)38-3/h4-11,16,24,34H,12-15,17-18H2,1-3H3/t24-/m0/s1.

What are the key properties of methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate?

methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 536.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 124876870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).