ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate

C20H26N6O5 — CID 167998317

IUPACethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2NC3N(CCN3c3ccccc3)C(=O)C2=O)CC1
InChIInChI=1S/C20H26N6O5/c1-2-31-20(30)23-10-8-22(9-11-23)16(27)14-26-18(29)17(28)25-13-12-24(19(25)21-26)15-6-4-3-5-7-15/h3-7,19,21H,2,8-14H2,1H3
InChIKeyGHDKPXZAIMRGRJ-UHFFFAOYSA-N
MW430.47 g/mol
LogP-0.73
Rot. Bonds4

About ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 167998317) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID167998317
Molecular FormulaC20H26N6O5
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Nameethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2NC3N(CCN3c3ccccc3)C(=O)C2=O)CC1
InChIInChI=1S/C20H26N6O5/c1-2-31-20(30)23-10-8-22(9-11-23)16(27)14-26-18(29)17(28)25-13-12-24(19(25)21-26)15-6-4-3-5-7-15/h3-7,19,21H,2,8-14H2,1H3
InChIKeyGHDKPXZAIMRGRJ-UHFFFAOYSA-N
XLogP-0.73
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate (CID 167998317) is ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2NC3N(CCN3c3ccccc3)C(=O)C2=O)CC1.
What is the InChIKey of ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is GHDKPXZAIMRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O5/c1-2-31-20(30)23-10-8-22(9-11-23)16(27)14-26-18(29)17(28)25-13-12-24(19(25)21-26)15-6-4-3-5-7-15/h3-7,19,21H,2,8-14H2,1H3.
What are the key properties of ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 430.47 g/mol, XLogP of -0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dioxo-8-phenyl-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 167998317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).