3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C16H15N7O3Se — CID 168775540

IUPAC3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCc1ccc2c(=O)n(CCNC(=O)c3ncn4c(=O)n(C)nnc34)[se]c2c1
InChIInChI=1S/C16H15N7O3Se/c1-9-3-4-10-11(7-9)27-23(15(10)25)6-5-17-14(24)12-13-19-20-21(2)16(26)22(13)8-18-12/h3-4,7-8H,5-6H2,1-2H3,(H,17,24)
InChIKeyXJADTDFOOKQTFS-UHFFFAOYSA-N
MW432.30 g/mol
LogP-1.07
Rot. Bonds4

About 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 168775540) has the molecular formula C16H15N7O3Se and a molecular weight of 432.30 g/mol. Its IUPAC name is 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
PubChem CID168775540
Molecular FormulaC16H15N7O3Se
Molecular Weight432.30 g/mol
Exact Mass433.04
IUPAC Name3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCc1ccc2c(=O)n(CCNC(=O)c3ncn4c(=O)n(C)nnc34)[se]c2c1
InChIInChI=1S/C16H15N7O3Se/c1-9-3-4-10-11(7-9)27-23(15(10)25)6-5-17-14(24)12-13-19-20-21(2)16(26)22(13)8-18-12/h3-4,7-8H,5-6H2,1-2H3,(H,17,24)
InChIKeyXJADTDFOOKQTFS-UHFFFAOYSA-N
XLogP-1.07
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The IUPAC name of 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 168775540) is 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The canonical SMILES for 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is Cc1ccc2c(=O)n(CCNC(=O)c3ncn4c(=O)n(C)nnc34)[se]c2c1.
What is the InChIKey of 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The InChIKey is XJADTDFOOKQTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3Se/c1-9-3-4-10-11(7-9)27-23(15(10)25)6-5-17-14(24)12-13-19-20-21(2)16(26)22(13)8-18-12/h3-4,7-8H,5-6H2,1-2H3,(H,17,24).
What are the key properties of 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 432.30 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(6-methyl-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 168775540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).