1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone

C30H33N9O2 — CID 147899002

IUPAC1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCN2CC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)OCC2C1
InChIInChI=1S/C30H33N9O2/c1-32-13-28(40)37-10-9-36-17-27(41-18-23(36)16-37)26-12-24(29-30(31)33-19-34-39(26)29)21-7-8-22-15-38(35-25(22)11-21)14-20-5-3-2-4-6-20/h2-8,11-12,15,19,23,27,32H,9-10,13-14,16-18H2,1H3,(H2,31,33,34)
InChIKeyIDWWBCDIWJCAGO-UHFFFAOYSA-N
MW551.66 g/mol
LogP2.18
Rot. Bonds6

About 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone

1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone (PubChem CID 147899002) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone
PubChem CID147899002
Molecular FormulaC30H33N9O2
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Name1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCN2CC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)OCC2C1
InChIInChI=1S/C30H33N9O2/c1-32-13-28(40)37-10-9-36-17-27(41-18-23(36)16-37)26-12-24(29-30(31)33-19-34-39(26)29)21-7-8-22-15-38(35-25(22)11-21)14-20-5-3-2-4-6-20/h2-8,11-12,15,19,23,27,32H,9-10,13-14,16-18H2,1H3,(H2,31,33,34)
InChIKeyIDWWBCDIWJCAGO-UHFFFAOYSA-N
XLogP2.18
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone (CID 147899002) is 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCN2CC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)OCC2C1.
What is the InChIKey of 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone?
The InChIKey is IDWWBCDIWJCAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-32-13-28(40)37-10-9-36-17-27(41-18-23(36)16-37)26-12-24(29-30(31)33-19-34-39(26)29)21-7-8-22-15-38(35-25(22)11-21)14-20-5-3-2-4-6-20/h2-8,11-12,15,19,23,27,32H,9-10,13-14,16-18H2,1H3,(H2,31,33,34).
What are the key properties of 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone?
1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone has a molecular weight of 551.66 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 147899002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).