methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate

C31H39NO7 — CID 503132

About methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate (PubChem CID 503132) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate
• PubChem CID: 503132
• Molecular Formula: C31H39NO7
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.27
• IUPAC Name: methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate
• SMILES: COC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
• InChI: InChI=1S/C31H39NO7/c1-20-16-22(18-25(28(20)36-3)30(34)38-5)24(12-8-9-13-27(33)32-14-10-7-11-15-32)23-17-21(2)29(37-4)26(19-23)31(35)39-6/h12,16-19H,7-11,13-15H2,1-6H3
• InChIKey: FSNGPBMIDIQDID-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate?

The IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate (CID 503132) is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate.

What is the SMILES notation for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate?

The canonical SMILES for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate is COC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC.

What is the InChIKey of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate?

The InChIKey is FSNGPBMIDIQDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO7/c1-20-16-22(18-25(28(20)36-3)30(34)38-5)24(12-8-9-13-27(33)32-14-10-7-11-15-32)23-17-21(2)29(37-4)26(19-23)31(35)39-6/h12,16-19H,7-11,13-15H2,1-6H3.

What are the key properties of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate?

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate has a molecular weight of 537.65 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 503132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).