1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C16H19N5O3 — CID 166960634

IUPAC1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCn1nnc2c(C(=O)OC34CC5CC(CC(C5)C3)C4)ncn2c1=O
InChIInChI=1S/C16H19N5O3/c1-20-15(23)21-8-17-12(13(21)18-19-20)14(22)24-16-5-9-2-10(6-16)4-11(3-9)7-16/h8-11H,2-7H2,1H3
InChIKeySOMKOFWVZWAYFY-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.95
Rot. Bonds2

About 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 166960634) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Name1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID166960634
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCn1nnc2c(C(=O)OC34CC5CC(CC(C5)C3)C4)ncn2c1=O
InChIInChI=1S/C16H19N5O3/c1-20-15(23)21-8-17-12(13(21)18-19-20)14(22)24-16-5-9-2-10(6-16)4-11(3-9)7-16/h8-11H,2-7H2,1H3
InChIKeySOMKOFWVZWAYFY-UHFFFAOYSA-N
XLogP0.95
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 166960634) is 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is Cn1nnc2c(C(=O)OC34CC5CC(CC(C5)C3)C4)ncn2c1=O.
What is the InChIKey of 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is SOMKOFWVZWAYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-20-15(23)21-8-17-12(13(21)18-19-20)14(22)24-16-5-9-2-10(6-16)4-11(3-9)7-16/h8-11H,2-7H2,1H3.
What are the key properties of 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 166960634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).