[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C23H23N3O6 — CID 26970761

IUPAC[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C23H23N3O6/c27-21-4-2-11-24(21)14-16-5-7-17(8-6-16)23(29)32-15-22(28)25-12-1-3-18-13-19(26(30)31)9-10-20(18)25/h5-10,13H,1-4,11-12,14-15H2
InChIKeySJDQVMUPJVOKSZ-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.85
Rot. Bonds6

About [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 26970761) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID26970761
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C23H23N3O6/c27-21-4-2-11-24(21)14-16-5-7-17(8-6-16)23(29)32-15-22(28)25-12-1-3-18-13-19(26(30)31)9-10-20(18)25/h5-10,13H,1-4,11-12,14-15H2
InChIKeySJDQVMUPJVOKSZ-UHFFFAOYSA-N
XLogP2.85
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
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-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 27310684
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate
CID 27315424
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 27313149
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 24526528
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506013
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640843
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 27310580
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33356215
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 46644934

Frequently Asked Questions

What is the IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 26970761) is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is O=C(OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21)c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is SJDQVMUPJVOKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c27-21-4-2-11-24(21)14-16-5-7-17(8-6-16)23(29)32-15-22(28)25-12-1-3-18-13-19(26(30)31)9-10-20(18)25/h5-10,13H,1-4,11-12,14-15H2.
What are the key properties of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 437.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 26970761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).