[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

C24H28N2O7 — CID 25426193

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H28N2O7/c1-15-9-16(2)13-25(12-15)20-7-5-17(10-21(20)26(29)30)24(28)33-14-22(27)19-11-18(31-3)6-8-23(19)32-4/h5-8,10-11,15-16H,9,12-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyOZFGKHCWNXIKNT-HZPDHXFCSA-N
MW456.50 g/mol
LogP4.13
Rot. Bonds8

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 25426193) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID25426193
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H28N2O7/c1-15-9-16(2)13-25(12-15)20-7-5-17(10-21(20)26(29)30)24(28)33-14-22(27)19-11-18(31-3)6-8-23(19)32-4/h5-8,10-11,15-16H,9,12-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyOZFGKHCWNXIKNT-HZPDHXFCSA-N
XLogP4.13
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426194
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23821711
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7489281
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23849064
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3558902
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 112790507
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23768505
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (CID 25426193) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is COc1ccc(OC)c(C(=O)COC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is OZFGKHCWNXIKNT-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-15-9-16(2)13-25(12-15)20-7-5-17(10-21(20)26(29)30)24(28)33-14-22(27)19-11-18(31-3)6-8-23(19)32-4/h5-8,10-11,15-16H,9,12-14H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 456.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 25426193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).