2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide

C28H22N6O — CID 118463623

IUPAC2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESN#Cc1ccc(-c2nc3ccc(C(=O)NCCCn4ccnc4)cc3nc2-c2ccccc2)cc1
InChIInChI=1S/C28H22N6O/c29-18-20-7-9-22(10-8-20)27-26(21-5-2-1-3-6-21)33-25-17-23(11-12-24(25)32-27)28(35)31-13-4-15-34-16-14-30-19-34/h1-3,5-12,14,16-17,19H,4,13,15H2,(H,31,35)
InChIKeyHLOBTJZEBANRMW-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.85
Rot. Bonds7

About 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide

2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (PubChem CID 118463623) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
PubChem CID118463623
Molecular FormulaC28H22N6O
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Name2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESN#Cc1ccc(-c2nc3ccc(C(=O)NCCCn4ccnc4)cc3nc2-c2ccccc2)cc1
InChIInChI=1S/C28H22N6O/c29-18-20-7-9-22(10-8-20)27-26(21-5-2-1-3-6-21)33-25-17-23(11-12-24(25)32-27)28(35)31-13-4-15-34-16-14-30-19-34/h1-3,5-12,14,16-17,19H,4,13,15H2,(H,31,35)
InChIKeyHLOBTJZEBANRMW-UHFFFAOYSA-N
XLogP4.85
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 160963823
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123750659
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463952
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118463654
3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide
CID 129258516
N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 118463624

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (CID 118463623) is 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is N#Cc1ccc(-c2nc3ccc(C(=O)NCCCn4ccnc4)cc3nc2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The InChIKey is HLOBTJZEBANRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O/c29-18-20-7-9-22(10-8-20)27-26(21-5-2-1-3-6-21)33-25-17-23(11-12-24(25)32-27)28(35)31-13-4-15-34-16-14-30-19-34/h1-3,5-12,14,16-17,19H,4,13,15H2,(H,31,35).
What are the key properties of 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 118463623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).