N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide

C22H16N4O4 — CID 24686061

IUPACN-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C22H16N4O4/c27-21-6-5-16(26(29)30)11-15(21)13-24-22(28)18-12-20(14-7-9-23-10-8-14)25-19-4-2-1-3-17(18)19/h1-12,27H,13H2,(H,24,28)
InChIKeyCZLJDQAQFFSBHF-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.84
Rot. Bonds5

About N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide

N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 24686061) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
PubChem CID24686061
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C22H16N4O4/c27-21-6-5-16(26(29)30)11-15(21)13-24-22(28)18-12-20(14-7-9-23-10-8-14)25-19-4-2-1-3-17(18)19/h1-12,27H,13H2,(H,24,28)
InChIKeyCZLJDQAQFFSBHF-UHFFFAOYSA-N
XLogP3.84
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

N-benzyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 757748
N-[(4-hydroxyphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 46539313
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135577418
2-[(acridin-9-ylamino)methyl]-4-nitrophenol
CID 45103228
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 78796877
N-(furan-2-ylmethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 3241370
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 26132145
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 72868649
N-(2-phenylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4082729
N-[(3-carbamoylphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 32636581
N-[(5-methylthiophen-2-yl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 55794770
N'-(4-nitrobenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 3126530

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide (CID 24686061) is N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide is O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccncc2)nc2ccccc12.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The InChIKey is CZLJDQAQFFSBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-21-6-5-16(26(29)30)11-15(21)13-24-22(28)18-12-20(14-7-9-23-10-8-14)25-19-4-2-1-3-17(18)19/h1-12,27H,13H2,(H,24,28).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide?
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 24686061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).