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

C29H32N2O9 — CID 110207805

About 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

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 (PubChem CID 110207805) has the molecular formula C29H32N2O9 and a molecular weight of 552.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 110207805
• Molecular Formula: C29H32N2O9
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.21
• IUPAC Name: 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
• SMILES: COC(=O)CC(c1cc(OC)c2c(c1)OCO2)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
• InChI: InChI=1S/C29H32N2O9/c1-35-20-6-4-19(5-7-20)31-10-8-30(9-11-31)16-21-14-23(32)27(34)28(40-21)22(15-26(33)37-3)18-12-24(36-2)29-25(13-18)38-17-39-29/h4-7,12-14,22,34H,8-11,15-17H2,1-3H3
• InChIKey: WOPGMISEYPKDDF-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 120.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.11
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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)CC(c1cc(OC)c2c(c1)OCO2)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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?

The InChIKey is WOPGMISEYPKDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O9/c1-35-20-6-4-19(5-7-20)31-10-8-30(9-11-31)16-21-14-23(32)27(34)28(40-21)22(15-26(33)37-3)18-12-24(36-2)29-25(13-18)38-17-39-29/h4-7,12-14,22,34H,8-11,15-17H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 552.58 g/mol, XLogP of 3.11, 9 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 110207805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).