7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C33H32N8O — CID 58529556

IUPAC7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(C3CN4CCN(Cc5ccccc5)CC4CO3)cc(-c3ccc4cn(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C33H32N8O/c34-33-32-28(24-11-12-25-18-40(37-29(25)15-24)26-9-5-2-6-10-26)16-30(41(32)36-22-35-33)31-20-39-14-13-38(19-27(39)21-42-31)17-23-7-3-1-4-8-23/h1-12,15-16,18,22,27,31H,13-14,17,19-21H2,(H2,34,35,36)
InChIKeyWQCKDHLOFFIQHU-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.58
Rot. Bonds5

About 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529556) has the molecular formula C33H32N8O and a molecular weight of 556.67 g/mol. Its IUPAC name is 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529556
Molecular FormulaC33H32N8O
Molecular Weight556.67 g/mol
Exact Mass556.27
IUPAC Name7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(C3CN4CCN(Cc5ccccc5)CC4CO3)cc(-c3ccc4cn(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C33H32N8O/c34-33-32-28(24-11-12-25-18-40(37-29(25)15-24)26-9-5-2-6-10-26)16-30(41(32)36-22-35-33)31-20-39-14-13-38(19-27(39)21-42-31)17-23-7-3-1-4-8-23/h1-12,15-16,18,22,27,31H,13-14,17,19-21H2,(H2,34,35,36)
InChIKeyWQCKDHLOFFIQHU-UHFFFAOYSA-N
XLogP4.58
TPSA89.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529556) is 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(C3CN4CCN(Cc5ccccc5)CC4CO3)cc(-c3ccc4cn(-c5ccccc5)nc4c3)c12.
What is the InChIKey of 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is WQCKDHLOFFIQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O/c34-33-32-28(24-11-12-25-18-40(37-29(25)15-24)26-9-5-2-6-10-26)16-30(41(32)36-22-35-33)31-20-39-14-13-38(19-27(39)21-42-31)17-23-7-3-1-4-8-23/h1-12,15-16,18,22,27,31H,13-14,17,19-21H2,(H2,34,35,36).
What are the key properties of 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 556.67 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)-5-(2-phenylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).