[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C21H26N4O5 — CID 8953126

IUPAC[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5/c1-13(17-9-8-16-6-4-5-7-18(16)10-17)22-19(26)12-30-20(27)11-24-15(3)21(25(28)29)14(2)23-24/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)/t13-/m1/s1
InChIKeyGUQKYNQIBOGPMZ-CYBMUJFWSA-N
MW414.46 g/mol
LogP2.71
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 8953126) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID8953126
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5/c1-13(17-9-8-16-6-4-5-7-18(16)10-17)22-19(26)12-30-20(27)11-24-15(3)21(25(28)29)14(2)23-24/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)/t13-/m1/s1
InChIKeyGUQKYNQIBOGPMZ-CYBMUJFWSA-N
XLogP2.71
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8537043
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7522763
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 30343999
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 17429042
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41041009
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 3639264
2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 119036072
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 8859886
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46821396
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8951396

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 8953126) is [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is GUQKYNQIBOGPMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-13(17-9-8-16-6-4-5-7-18(16)10-17)22-19(26)12-30-20(27)11-24-15(3)21(25(28)29)14(2)23-24/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 414.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 8953126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).