1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one

C26H32N4O — CID 24789779

IUPAC1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCCCCn1c(-c2ccc(C(C)(C)C)cc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21
InChIInChI=1S/C26H32N4O/c1-7-8-13-30-22-15-20-19(29-25(31)23(27-20)16(2)3)14-21(22)28-24(30)17-9-11-18(12-10-17)26(4,5)6/h9-12,14-16H,7-8,13H2,1-6H3,(H,29,31)
InChIKeyXXIGDKVSFIMVAO-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.16
Rot. Bonds5

About 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one

1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 24789779) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID24789779
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCCCCn1c(-c2ccc(C(C)(C)C)cc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21
InChIInChI=1S/C26H32N4O/c1-7-8-13-30-22-15-20-19(29-25(31)23(27-20)16(2)3)14-21(22)28-24(30)17-9-11-18(12-10-17)26(4,5)6/h9-12,14-16H,7-8,13H2,1-6H3,(H,29,31)
InChIKeyXXIGDKVSFIMVAO-UHFFFAOYSA-N
XLogP6.16
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one (CID 24789779) is 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one is CCCCn1c(-c2ccc(C(C)(C)C)cc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21.
What is the InChIKey of 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is XXIGDKVSFIMVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-7-8-13-30-22-15-20-19(29-25(31)23(27-20)16(2)3)14-21(22)28-24(30)17-9-11-18(12-10-17)26(4,5)6/h9-12,14-16H,7-8,13H2,1-6H3,(H,29,31).
What are the key properties of 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one?
1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 416.57 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 24789779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).