6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide

C26H20N4O5 — CID 11754377

IUPAC6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide
SMILESCC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(=O)NC(=O)Nc3ccc(C)cc3)c2c1
InChIInChI=1S/C26H20N4O5/c1-15-3-8-19(9-4-15)27-26(33)29-25(32)22-14-24(17-5-10-20(11-6-17)30(34)35)28-23-12-7-18(16(2)31)13-21(22)23/h3-14H,1-2H3,(H2,27,29,32,33)
InChIKeyALVRUILDLATEQK-UHFFFAOYSA-N
MW468.47 g/mol
LogP5.28
Rot. Bonds5

About 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide

6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide (PubChem CID 11754377) has the molecular formula C26H20N4O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide
PubChem CID11754377
Molecular FormulaC26H20N4O5
Molecular Weight468.47 g/mol
Exact Mass468.14
IUPAC Name6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide
SMILESCC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(=O)NC(=O)Nc3ccc(C)cc3)c2c1
InChIInChI=1S/C26H20N4O5/c1-15-3-8-19(9-4-15)27-26(33)29-25(32)22-14-24(17-5-10-20(11-6-17)30(34)35)28-23-12-7-18(16(2)31)13-21(22)23/h3-14H,1-2H3,(H2,27,29,32,33)
InChIKeyALVRUILDLATEQK-UHFFFAOYSA-N
XLogP5.28
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.28
H-Bond Donors ≤ 52
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

6-acetyl-N-[(2-methylphenyl)carbamoyl]-2-phenylquinoline-4-carboxamide
CID 10410045
2-(4-acetamidophenyl)-N-(3-acetylphenyl)-6-methylquinoline-4-carboxamide
CID 46375355
6-methyl-N-(3-nitrophenyl)-2-phenylquinoline-4-carboxamide
CID 1122087
6-acetyl-2-(2-hydroxyphenyl)-N-[(4-methoxyphenyl)carbamoyl]quinoline-4-carboxamide
CID 135525412
2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide
CID 29195167
2-(4-fluorophenyl)-6-methyl-N-(4-methylphenyl)quinoline-4-carboxamide
CID 42749727
N'-(4-nitrobenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 3126530
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
2-(4-acetamidophenyl)-N-(4-methoxyphenyl)-6-methylquinoline-4-carboxamide
CID 46375324
N-(4-acetamidophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4863526
6-methyl-N,2-dipyridin-4-ylquinoline-4-carboxamide
CID 899146
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 135467453

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide?
The IUPAC name of 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide (CID 11754377) is 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide is CC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(=O)NC(=O)Nc3ccc(C)cc3)c2c1.
What is the InChIKey of 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide?
The InChIKey is ALVRUILDLATEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5/c1-15-3-8-19(9-4-15)27-26(33)29-25(32)22-14-24(17-5-10-20(11-6-17)30(34)35)28-23-12-7-18(16(2)31)13-21(22)23/h3-14H,1-2H3,(H2,27,29,32,33).
What are the key properties of 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide?
6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide has a molecular weight of 468.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 11754377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).