[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C22H19N3O6 — CID 5014677

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C22H19N3O6/c1-30-19-11-13(25(28)29)9-10-18(19)24-20(26)12-31-22(27)21-14-5-2-3-7-16(14)23-17-8-4-6-15(17)21/h2-3,5,7,9-11H,4,6,8,12H2,1H3,(H,24,26)
InChIKeyAPRVOXAWZNUROX-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.44
Rot. Bonds6

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 5014677) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID5014677
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C22H19N3O6/c1-30-19-11-13(25(28)29)9-10-18(19)24-20(26)12-31-22(27)21-14-5-2-3-7-16(14)23-17-8-4-6-15(17)21/h2-3,5,7,9-11H,4,6,8,12H2,1H3,(H,24,26)
InChIKeyAPRVOXAWZNUROX-UHFFFAOYSA-N
XLogP3.44
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.44
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-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6536423
[2-(4-nitroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7478232
N-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 51180022
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599908
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4220642
[2-(2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2417801
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839820
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139184
[2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 19057242
[2-(2-ethoxyanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335274
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839935
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 5014677) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is APRVOXAWZNUROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-30-19-11-13(25(28)29)9-10-18(19)24-20(26)12-31-22(27)21-14-5-2-3-7-16(14)23-17-8-4-6-15(17)21/h2-3,5,7,9-11H,4,6,8,12H2,1H3,(H,24,26).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 5014677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).