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

C26H26N6O3 — CID 57396491

IUPACN-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide
SMILESCOc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCOCC1
InChIInChI=1S/C26H26N6O3/c1-18-6-3-4-7-19(18)29-26-23-16-27-17-32(23)22-14-21(24(34-2)15-20(22)30-26)28-25(33)8-5-9-31-10-12-35-13-11-31/h3-4,6-7,14-17H,9-13H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyGWDSKGBTVQNXRT-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.22
Rot. Bonds5

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

N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide (PubChem CID 57396491) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide.

Molecular Properties

Compound NameN-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide
PubChem CID57396491
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC NameN-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide
SMILESCOc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCOCC1
InChIInChI=1S/C26H26N6O3/c1-18-6-3-4-7-19(18)29-26-23-16-27-17-32(23)22-14-21(24(34-2)15-20(22)30-26)28-25(33)8-5-9-31-10-12-35-13-11-31/h3-4,6-7,14-17H,9-13H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyGWDSKGBTVQNXRT-UHFFFAOYSA-N
XLogP3.22
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-morpholin-4-ylbut-2-ynamide?
The IUPAC name of N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide (CID 57396491) is N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide.
What is the SMILES notation for N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide?
The canonical SMILES for N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide is COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCOCC1.
What is the InChIKey of N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide?
The InChIKey is GWDSKGBTVQNXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-18-6-3-4-7-19(18)29-26-23-16-27-17-32(23)22-14-21(24(34-2)15-20(22)30-26)28-25(33)8-5-9-31-10-12-35-13-11-31/h3-4,6-7,14-17H,9-13H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide?
N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-4-morpholin-4-ylbut-2-ynamide has a molecular weight of 470.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-morpholin-4-ylbut-2-ynamide is sourced from PubChem (CID 57396491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).