[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C22H19N3O5 — CID 7440210

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESC[C@@H](OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O5/c1-13(21(26)24-18-10-4-5-12-19(18)25(28)29)30-22(27)20-14-7-2-3-9-16(14)23-17-11-6-8-15(17)20/h2-5,7,9-10,12-13H,6,8,11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeySEPATSNGIKOQCB-CYBMUJFWSA-N
MW405.41 g/mol
LogP3.82
Rot. Bonds5

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 7440210) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID7440210
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESC[C@@H](OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O5/c1-13(21(26)24-18-10-4-5-12-19(18)25(28)29)30-22(27)20-14-7-2-3-9-16(14)23-17-11-6-8-15(17)20/h2-5,7,9-10,12-13H,6,8,11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeySEPATSNGIKOQCB-CYBMUJFWSA-N
XLogP3.82
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.82
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'}

Analyze [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789193
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4875065
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626969
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40944031
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23735800
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408850
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764253
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764255
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533573
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 55316986

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 7440210) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is SEPATSNGIKOQCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13(21(26)24-18-10-4-5-12-19(18)25(28)29)30-22(27)20-14-7-2-3-9-16(14)23-17-11-6-8-15(17)20/h2-5,7,9-10,12-13H,6,8,11H2,1H3,(H,24,26)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 7440210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).