1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one

C30H28N4O — CID 148658685

IUPAC1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one
SMILESCc1ccc(-c2nc3ccc(C(=O)CCCCn4ccnc4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H28N4O/c1-21-6-10-23(11-7-21)29-30(24-12-8-22(2)9-13-24)33-27-19-25(14-15-26(27)32-29)28(35)5-3-4-17-34-18-16-31-20-34/h6-16,18-20H,3-5,17H2,1-2H3
InChIKeyNNIRIIISWKKATI-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.83
Rot. Bonds8

About 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one

1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one (PubChem CID 148658685) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one.

Molecular Properties

Compound Name1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one
PubChem CID148658685
Molecular FormulaC30H28N4O
Molecular Weight460.58 g/mol
Exact Mass460.23
IUPAC Name1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one
SMILESCc1ccc(-c2nc3ccc(C(=O)CCCCn4ccnc4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H28N4O/c1-21-6-10-23(11-7-21)29-30(24-12-8-22(2)9-13-24)33-27-19-25(14-15-26(27)32-29)28(35)5-3-4-17-34-18-16-31-20-34/h6-16,18-20H,3-5,17H2,1-2H3
InChIKeyNNIRIIISWKKATI-UHFFFAOYSA-N
XLogP6.83
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate
CID 149391836
5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one
CID 159480935
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one
CID 160827657
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123750659
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
3-imidazol-1-yl-1-naphthalen-2-ylpropan-1-one
CID 3058924
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one?
The IUPAC name of 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one (CID 148658685) is 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one.
What is the SMILES notation for 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one?
The canonical SMILES for 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one is Cc1ccc(-c2nc3ccc(C(=O)CCCCn4ccnc4)cc3nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one?
The InChIKey is NNIRIIISWKKATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O/c1-21-6-10-23(11-7-21)29-30(24-12-8-22(2)9-13-24)33-27-19-25(14-15-26(27)32-29)28(35)5-3-4-17-34-18-16-31-20-34/h6-16,18-20H,3-5,17H2,1-2H3.
What are the key properties of 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one?
1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one has a molecular weight of 460.58 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one is sourced from PubChem (CID 148658685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).