N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide

C27H28N6O2 — CID 57403447

IUPACN-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide
SMILESCOc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCCCC1
InChIInChI=1S/C27H28N6O2/c1-19-9-4-5-10-20(19)30-27-24-17-28-18-33(24)23-15-22(25(35-2)16-21(23)31-27)29-26(34)11-8-14-32-12-6-3-7-13-32/h4-5,9-10,15-18H,3,6-7,12-14H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyZZTQCYMMWZGIOL-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.37
Rot. Bonds5

About N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide

N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide (PubChem CID 57403447) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide.

Molecular Properties

Compound NameN-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide
PubChem CID57403447
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide
SMILESCOc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCCCC1
InChIInChI=1S/C27H28N6O2/c1-19-9-4-5-10-20(19)30-27-24-17-28-18-33(24)23-15-22(25(35-2)16-21(23)31-27)29-26(34)11-8-14-32-12-6-3-7-13-32/h4-5,9-10,15-18H,3,6-7,12-14H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyZZTQCYMMWZGIOL-UHFFFAOYSA-N
XLogP4.37
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide?
The IUPAC name of N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide (CID 57403447) is N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide.
What is the SMILES notation for N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide?
The canonical SMILES for N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide is COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCCCC1.
What is the InChIKey of N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide?
The InChIKey is ZZTQCYMMWZGIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-19-9-4-5-10-20(19)30-27-24-17-28-18-33(24)23-15-22(25(35-2)16-21(23)31-27)29-26(34)11-8-14-32-12-6-3-7-13-32/h4-5,9-10,15-18H,3,6-7,12-14H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide?
N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide has a molecular weight of 468.56 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-piperidin-1-ylbut-2-ynamide is sourced from PubChem (CID 57403447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).