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Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate

C22H23ClN6O4 — CID 130363501

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C22H23ClN6O4/c1-12(30)28-8-7-27(21(32)22(28,2)3)17-9-13(5-6-14(17)20(31)33-4)16-10-15(23)18-19(24)25-11-26-29(16)18/h5-6,9-11H,7-8H2,1-4H3,(H2,24,25,26)
InChIKeyNLOIEZCMLVPLDP-UHFFFAOYSA-N
MW470.92 g/mol
LogP2.39
Rot. Bonds3

About Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate

Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate (PubChem CID 130363501) has the molecular formula C22H23ClN6O4 and a molecular weight of 470.92 g/mol. Its IUPAC name is methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate.

Molecular Properties

Compound NameMethyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate
PubChem CID130363501
Molecular FormulaC22H23ClN6O4
Molecular Weight470.92 g/mol
Exact Mass470.15
IUPAC Namemethyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C22H23ClN6O4/c1-12(30)28-8-7-27(21(32)22(28,2)3)17-9-13(5-6-14(17)20(31)33-4)16-10-15(23)18-19(24)25-11-26-29(16)18/h5-6,9-11H,7-8H2,1-4H3,(H2,24,25,26)
InChIKeyNLOIEZCMLVPLDP-UHFFFAOYSA-N
XLogP2.39
TPSA123.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate?
The IUPAC name of Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate (CID 130363501) is methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate.
What is the SMILES notation for Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate?
The canonical SMILES for Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate is COC(=O)c1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O.
What is the InChIKey of Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate?
The InChIKey is NLOIEZCMLVPLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O4/c1-12(30)28-8-7-27(21(32)22(28,2)3)17-9-13(5-6-14(17)20(31)33-4)16-10-15(23)18-19(24)25-11-26-29(16)18/h5-6,9-11H,7-8H2,1-4H3,(H2,24,25,26).
What are the key properties of Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate?
Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate has a molecular weight of 470.92 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzoate is sourced from PubChem (CID 130363501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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