[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate

C21H16N4O6 — CID 166687231

IUPAC[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate
SMILESO=C(OC(=O)C1CCCN1C(=O)c1cccnc1)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C21H16N4O6/c26-19(13-4-1-9-22-12-13)24-11-3-6-17(24)21(28)31-20(27)15-7-8-16(25(29)30)14-5-2-10-23-18(14)15/h1-2,4-5,7-10,12,17H,3,6,11H2
InChIKeyNWNPDUXDYOKHDZ-UHFFFAOYSA-N
MW420.38 g/mol
LogP2.53
Rot. Bonds4

About [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate

[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate (PubChem CID 166687231) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate.

Molecular Properties

Compound Name[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate
PubChem CID166687231
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC Name[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate
SMILESO=C(OC(=O)C1CCCN1C(=O)c1cccnc1)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C21H16N4O6/c26-19(13-4-1-9-22-12-13)24-11-3-6-17(24)21(28)31-20(27)15-7-8-16(25(29)30)14-5-2-10-23-18(14)15/h1-2,4-5,7-10,12,17H,3,6,11H2
InChIKeyNWNPDUXDYOKHDZ-UHFFFAOYSA-N
XLogP2.53
TPSA132.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 163951231
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
(4-nitrophenyl)methyl (2R)-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 97012490
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
5-nitroquinoline-8-carboxylic acid
CID 15405331
1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 156758703
(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 159487714
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
4-hydroxy-1-(5-nitroquinoline-8-carbonyl)piperidine-4-carboxylic acid
CID 120528257
1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid
CID 43449364
N-methyl-1-(pyridine-3-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 71998761
1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
CID 63355452

Frequently Asked Questions

What is the IUPAC name of [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate?
The IUPAC name of [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate (CID 166687231) is [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate.
What is the SMILES notation for [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate?
The canonical SMILES for [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate is O=C(OC(=O)C1CCCN1C(=O)c1cccnc1)c1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate?
The InChIKey is NWNPDUXDYOKHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6/c26-19(13-4-1-9-22-12-13)24-11-3-6-17(24)21(28)31-20(27)15-7-8-16(25(29)30)14-5-2-10-23-18(14)15/h1-2,4-5,7-10,12,17H,3,6,11H2.
What are the key properties of [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate?
[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate has a molecular weight of 420.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate is sourced from PubChem (CID 166687231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).