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

C31H39NO7 — CID 503132

IUPACmethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=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
InChIKeyFSNGPBMIDIQDID-UHFFFAOYSA-N
MW537.65 g/mol
LogP5.51
Rot. Bonds10

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 Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate
PubChem CID503132
Molecular FormulaC31H39NO7
Molecular Weight537.65 g/mol
Exact Mass537.27
IUPAC Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=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
InChIKeyFSNGPBMIDIQDID-UHFFFAOYSA-N
XLogP5.51
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).