3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide

C30H33N9O2 — CID 58529347

IUPAC3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESCN(C)C(=O)N1CCN2CC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)OCC2C1
InChIInChI=1S/C30H33N9O2/c1-35(2)30(40)37-11-10-36-17-27(41-18-23(36)16-37)26-13-24(28-29(31)32-19-33-39(26)28)21-8-9-22-15-38(34-25(22)12-21)14-20-6-4-3-5-7-20/h3-9,12-13,15,19,23,27H,10-11,14,16-18H2,1-2H3,(H2,31,32,33)
InChIKeyINORFCWHZWZTBQ-UHFFFAOYSA-N
MW551.66 g/mol
LogP3.12
Rot. Bonds4

About 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide

3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 58529347) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

Compound Name3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
PubChem CID58529347
Molecular FormulaC30H33N9O2
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Name3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESCN(C)C(=O)N1CCN2CC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)OCC2C1
InChIInChI=1S/C30H33N9O2/c1-35(2)30(40)37-11-10-36-17-27(41-18-23(36)16-37)26-13-24(28-29(31)32-19-33-39(26)28)21-8-9-22-15-38(34-25(22)12-21)14-20-6-4-3-5-7-20/h3-9,12-13,15,19,23,27H,10-11,14,16-18H2,1-2H3,(H2,31,32,33)
InChIKeyINORFCWHZWZTBQ-UHFFFAOYSA-N
XLogP3.12
TPSA110.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The IUPAC name of 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide (CID 58529347) is 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide.
What is the SMILES notation for 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The canonical SMILES for 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide is CN(C)C(=O)N1CCN2CC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)OCC2C1.
What is the InChIKey of 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The InChIKey is INORFCWHZWZTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-35(2)30(40)37-11-10-36-17-27(41-18-23(36)16-37)26-13-24(28-29(31)32-19-33-39(26)28)21-8-9-22-15-38(34-25(22)12-21)14-20-6-4-3-5-7-20/h3-9,12-13,15,19,23,27H,10-11,14,16-18H2,1-2H3,(H2,31,32,33).
What are the key properties of 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 551.66 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 58529347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).