[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C21H21N3O5 — CID 7650082

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5/c25-20(23-11-3-5-14-4-1-2-6-18(14)23)13-29-21(26)15-7-10-17(22-16-8-9-16)19(12-15)24(27)28/h1-2,4,6-7,10,12,16,22H,3,5,8-9,11,13H2
InChIKeyTYOUXBPTEHVWIS-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.31
Rot. Bonds6

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7650082) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7650082
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5/c25-20(23-11-3-5-14-4-1-2-6-18(14)23)13-29-21(26)15-7-10-17(22-16-8-9-16)19(12-15)24(27)28/h1-2,4,6-7,10,12,16,22H,3,5,8-9,11,13H2
InChIKeyTYOUXBPTEHVWIS-UHFFFAOYSA-N
XLogP3.31
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 3512061
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23907963
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649969
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678688
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 9458719
methyl 1-[2-[4-(cyclopropylamino)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7649852
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52706130
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989931
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7650082) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is TYOUXBPTEHVWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-20(23-11-3-5-14-4-1-2-6-18(14)23)13-29-21(26)15-7-10-17(22-16-8-9-16)19(12-15)24(27)28/h1-2,4,6-7,10,12,16,22H,3,5,8-9,11,13H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 395.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).