1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C17H21N5O3 — CID 170243161

IUPAC1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCn1nnc2c(C(=O)OC34CC5CCC(CC(C5)C3)C4)ncn2c1=O
InChIInChI=1S/C17H21N5O3/c1-21-16(24)22-9-18-13(14(22)19-20-21)15(23)25-17-6-10-2-3-11(7-17)5-12(4-10)8-17/h9-12H,2-8H2,1H3
InChIKeyBHBJRJABHZQRIK-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.34
Rot. Bonds2

About 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 170243161) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Name1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID170243161
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCn1nnc2c(C(=O)OC34CC5CCC(CC(C5)C3)C4)ncn2c1=O
InChIInChI=1S/C17H21N5O3/c1-21-16(24)22-9-18-13(14(22)19-20-21)15(23)25-17-6-10-2-3-11(7-17)5-12(4-10)8-17/h9-12H,2-8H2,1H3
InChIKeyBHBJRJABHZQRIK-UHFFFAOYSA-N
XLogP1.34
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 170243161) is 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is Cn1nnc2c(C(=O)OC34CC5CCC(CC(C5)C3)C4)ncn2c1=O.
What is the InChIKey of 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is BHBJRJABHZQRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-21-16(24)22-9-18-13(14(22)19-20-21)15(23)25-17-6-10-2-3-11(7-17)5-12(4-10)8-17/h9-12H,2-8H2,1H3.
What are the key properties of 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tricyclo[4.3.1.13,8]undecanyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 170243161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).