(E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide

C26H30N6O2 — CID 57392995

IUPAC(E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide
SMILESCCN(C(=O)/C=C/CN(C)C)c1cc2c(cc1OC)nc(Nc1ccccc1C)c1cncn12
InChIInChI=1S/C26H30N6O2/c1-6-31(25(33)12-9-13-30(3)4)22-15-21-20(14-24(22)34-5)29-26(23-16-27-17-32(21)23)28-19-11-8-7-10-18(19)2/h7-12,14-17H,6,13H2,1-5H3,(H,28,29)/b12-9+
InChIKeyOJZKUAGKHXFNTK-FMIVXFBMSA-N
MW458.57 g/mol
LogP4.41
Rot. Bonds8

About (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide

(E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide (PubChem CID 57392995) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide
PubChem CID57392995
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide
SMILESCCN(C(=O)/C=C/CN(C)C)c1cc2c(cc1OC)nc(Nc1ccccc1C)c1cncn12
InChIInChI=1S/C26H30N6O2/c1-6-31(25(33)12-9-13-30(3)4)22-15-21-20(14-24(22)34-5)29-26(23-16-27-17-32(21)23)28-19-11-8-7-10-18(19)2/h7-12,14-17H,6,13H2,1-5H3,(H,28,29)/b12-9+
InChIKeyOJZKUAGKHXFNTK-FMIVXFBMSA-N
XLogP4.41
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide (CID 57392995) is (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide is CCN(C(=O)/C=C/CN(C)C)c1cc2c(cc1OC)nc(Nc1ccccc1C)c1cncn12.
What is the InChIKey of (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide?
The InChIKey is OJZKUAGKHXFNTK-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-6-31(25(33)12-9-13-30(3)4)22-15-21-20(14-24(22)34-5)29-26(23-16-27-17-32(21)23)28-19-11-8-7-10-18(19)2/h7-12,14-17H,6,13H2,1-5H3,(H,28,29)/b12-9+.
What are the key properties of (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide has a molecular weight of 458.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-ethyl-N-[7-methoxy-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]but-2-enamide is sourced from PubChem (CID 57392995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).