(5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

C21H18N4O6 — CID 163951231

IUPAC(5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCOc1ccc([N+](=O)[O-])c2cccnc12)C1CCCN1C(=O)c1ccncc1
InChIInChI=1S/C21H18N4O6/c26-20(14-7-10-22-11-8-14)24-12-2-4-17(24)21(27)31-13-30-18-6-5-16(25(28)29)15-3-1-9-23-19(15)18/h1,3,5-11,17H,2,4,12-13H2
InChIKeyRZMODNPMGWPYKJ-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.72
Rot. Bonds6

About (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

(5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 163951231) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID163951231
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name(5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCOc1ccc([N+](=O)[O-])c2cccnc12)C1CCCN1C(=O)c1ccncc1
InChIInChI=1S/C21H18N4O6/c26-20(14-7-10-22-11-8-14)24-12-2-4-17(24)21(27)31-13-30-18-6-5-16(25(28)29)15-3-1-9-23-19(15)18/h1,3,5-11,17H,2,4,12-13H2
InChIKeyRZMODNPMGWPYKJ-UHFFFAOYSA-N
XLogP2.72
TPSA124.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 159487714
1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 156758703
[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate
CID 166687231
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
N-cyclooctyl-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23987661
tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate
CID 166679929
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
(5-nitroquinolin-8-yl) morpholine-4-carboxylate
CID 175460735
(2R)-N,N-diethyl-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 95196009
(4-nitrophenyl)methyl (2R)-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 97012490

Frequently Asked Questions

What is the IUPAC name of (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (CID 163951231) is (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is O=C(OCOc1ccc([N+](=O)[O-])c2cccnc12)C1CCCN1C(=O)c1ccncc1.
What is the InChIKey of (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is RZMODNPMGWPYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c26-20(14-7-10-22-11-8-14)24-12-2-4-17(24)21(27)31-13-30-18-6-5-16(25(28)29)15-3-1-9-23-19(15)18/h1,3,5-11,17H,2,4,12-13H2.
What are the key properties of (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
(5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 163951231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).