2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide

C24H17N3O5 — CID 5189265

IUPAC2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H17N3O5/c1-14-10-16(27(29)30)7-8-19(14)26-24(28)18-12-21(25-20-5-3-2-4-17(18)20)15-6-9-22-23(11-15)32-13-31-22/h2-12H,13H2,1H3,(H,26,28)
InChIKeyYUCONPDFAQCCCN-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.10
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide

2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide (PubChem CID 5189265) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
PubChem CID5189265
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H17N3O5/c1-14-10-16(27(29)30)7-8-19(14)26-24(28)18-12-21(25-20-5-3-2-4-17(18)20)15-6-9-22-23(11-15)32-13-31-22/h2-12H,13H2,1H3,(H,26,28)
InChIKeyYUCONPDFAQCCCN-UHFFFAOYSA-N
XLogP5.10
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19511477
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19512081
N-(2,4-dimethylphenyl)-2-phenylquinoline-4-carboxamide
CID 3480982
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4591737
N-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 7914734
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
N-(2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 769490

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide (CID 5189265) is 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
The InChIKey is YUCONPDFAQCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c1-14-10-16(27(29)30)7-8-19(14)26-24(28)18-12-21(25-20-5-3-2-4-17(18)20)15-6-9-22-23(11-15)32-13-31-22/h2-12H,13H2,1H3,(H,26,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide has a molecular weight of 427.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 5189265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).