2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide

C25H21N3O5 — CID 2930791

IUPAC2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c3ccccc3n2)cc1OC
InChIInChI=1S/C25H21N3O5/c1-15-8-10-20(22(12-15)28(30)31)27-25(29)18-14-21(26-19-7-5-4-6-17(18)19)16-9-11-23(32-2)24(13-16)33-3/h4-14H,1-3H3,(H,27,29)
InChIKeyQACIOMNDTXREJQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP5.39
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide (PubChem CID 2930791) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
PubChem CID2930791
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c3ccccc3n2)cc1OC
InChIInChI=1S/C25H21N3O5/c1-15-8-10-20(22(12-15)28(30)31)27-25(29)18-14-21(26-19-7-5-4-6-17(18)19)16-9-11-23(32-2)24(13-16)33-3/h4-14H,1-3H3,(H,27,29)
InChIKeyQACIOMNDTXREJQ-UHFFFAOYSA-N
XLogP5.39
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide (CID 2930791) is 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c3ccccc3n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide?
The InChIKey is QACIOMNDTXREJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15-8-10-20(22(12-15)28(30)31)27-25(29)18-14-21(26-19-7-5-4-6-17(18)19)16-9-11-23(32-2)24(13-16)33-3/h4-14H,1-3H3,(H,27,29).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2930791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).