1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide

C21H20N4O3 — CID 42926429

IUPAC1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)C1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)C1
InChIInChI=1S/C21H20N4O3/c26-21(23-16-6-2-1-3-7-16)15-5-4-12-24(14-15)19-8-9-20(25(27)28)18-13-22-11-10-17(18)19/h1-3,6-11,13,15H,4-5,12,14H2,(H,23,26)
InChIKeyVRUXCQUGZMPYGX-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.00
Rot. Bonds4

About 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide

1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide (PubChem CID 42926429) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide
PubChem CID42926429
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)C1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)C1
InChIInChI=1S/C21H20N4O3/c26-21(23-16-6-2-1-3-7-16)15-5-4-12-24(14-15)19-8-9-20(25(27)28)18-13-22-11-10-17(18)19/h1-3,6-11,13,15H,4-5,12,14H2,(H,23,26)
InChIKeyVRUXCQUGZMPYGX-UHFFFAOYSA-N
XLogP4.00
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
CID 103140345
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 75450402
1-(5-nitroisoquinolin-8-yl)pyrrolidin-3-ol
CID 103142543
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-3-carboxamide
CID 18125436
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
(3R)-1-[4-nitro-2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-N-phenylpiperidine-3-carboxamide
CID 96514701
2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 31256612

Frequently Asked Questions

What is the IUPAC name of 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide?
The IUPAC name of 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide (CID 42926429) is 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide is O=C(Nc1ccccc1)C1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)C1.
What is the InChIKey of 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide?
The InChIKey is VRUXCQUGZMPYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-21(23-16-6-2-1-3-7-16)15-5-4-12-24(14-15)19-8-9-20(25(27)28)18-13-22-11-10-17(18)19/h1-3,6-11,13,15H,4-5,12,14H2,(H,23,26).
What are the key properties of 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide?
1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 42926429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).