2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide

C28H23N7O — CID 123750659

IUPAC2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(-c3ccc4nc[nH]c4c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C28H23N7O/c36-28(30-11-4-13-35-14-12-29-18-35)21-8-10-23-25(16-21)34-26(19-5-2-1-3-6-19)27(33-23)20-7-9-22-24(15-20)32-17-31-22/h1-3,5-10,12,14-18H,4,11,13H2,(H,30,36)(H,31,32)
InChIKeyDFSBLANQCJMYGQ-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.86
Rot. Bonds7

About 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide

2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (PubChem CID 123750659) has the molecular formula C28H23N7O and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
PubChem CID123750659
Molecular FormulaC28H23N7O
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(-c3ccc4nc[nH]c4c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C28H23N7O/c36-28(30-11-4-13-35-14-12-29-18-35)21-8-10-23-25(16-21)34-26(19-5-2-1-3-6-19)27(33-23)20-7-9-22-24(15-20)32-17-31-22/h1-3,5-10,12,14-18H,4,11,13H2,(H,30,36)(H,31,32)
InChIKeyDFSBLANQCJMYGQ-UHFFFAOYSA-N
XLogP4.86
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463952
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 160963823
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide
CID 129258516
N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118463654
N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 58864932

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (CID 123750659) is 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(-c3ccc4nc[nH]c4c3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The InChIKey is DFSBLANQCJMYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O/c36-28(30-11-4-13-35-14-12-29-18-35)21-8-10-23-25(16-21)34-26(19-5-2-1-3-6-19)27(33-23)20-7-9-22-24(15-20)32-17-31-22/h1-3,5-10,12,14-18H,4,11,13H2,(H,30,36)(H,31,32).
What are the key properties of 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 123750659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).