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

C14H21N5O3 — CID 11709309

IUPAC6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCC(C)CCCCCOC(=O)c1ncn2c(=O)n(C)nnc12
InChIInChI=1S/C14H21N5O3/c1-10(2)7-5-4-6-8-22-13(20)11-12-16-17-18(3)14(21)19(12)9-15-11/h9-10H,4-8H2,1-3H3
InChIKeyNMDALQLGBOVXSS-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.20
Rot. Bonds7

About 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 11709309) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Name6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID11709309
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCC(C)CCCCCOC(=O)c1ncn2c(=O)n(C)nnc12
InChIInChI=1S/C14H21N5O3/c1-10(2)7-5-4-6-8-22-13(20)11-12-16-17-18(3)14(21)19(12)9-15-11/h9-10H,4-8H2,1-3H3
InChIKeyNMDALQLGBOVXSS-UHFFFAOYSA-N
XLogP1.20
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 11709309) is 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is CC(C)CCCCCOC(=O)c1ncn2c(=O)n(C)nnc12.
What is the InChIKey of 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is NMDALQLGBOVXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-10(2)7-5-4-6-8-22-13(20)11-12-16-17-18(3)14(21)19(12)9-15-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 11709309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).