[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

C24H28N2O8 — CID 3558902

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C24H28N2O8/c1-15-7-9-25(10-8-15)18-6-5-16(11-19(18)26(29)30)24(28)34-14-20(27)17-12-21(31-2)23(33-4)22(13-17)32-3/h5-6,11-13,15H,7-10,14H2,1-4H3
InChIKeyFPXPNUPGLZTGHH-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.90
Rot. Bonds9

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 3558902) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID3558902
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C24H28N2O8/c1-15-7-9-25(10-8-15)18-6-5-16(11-19(18)26(29)30)24(28)34-14-20(27)17-12-21(31-2)23(33-4)22(13-17)32-3/h5-6,11-13,15H,7-10,14H2,1-4H3
InChIKeyFPXPNUPGLZTGHH-UHFFFAOYSA-N
XLogP3.90
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23849064
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4528151
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426193
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426194
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407843
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23821711
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 3558902) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is COc1cc(C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is FPXPNUPGLZTGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-15-7-9-25(10-8-15)18-6-5-16(11-19(18)26(29)30)24(28)34-14-20(27)17-12-21(31-2)23(33-4)22(13-17)32-3/h5-6,11-13,15H,7-10,14H2,1-4H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 472.49 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 3558902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).