3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C12H14N6O3 — CID 148722507

IUPAC3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESC=CC(=O)CCCNC(=O)c1ncn2c(=O)n(C)nnc12
InChIInChI=1S/C12H14N6O3/c1-3-8(19)5-4-6-13-11(20)9-10-15-16-17(2)12(21)18(10)7-14-9/h3,7H,1,4-6H2,2H3,(H,13,20)
InChIKeyNZIXMAAJTWQEMD-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.91
Rot. Bonds6

About 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 148722507) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
PubChem CID148722507
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESC=CC(=O)CCCNC(=O)c1ncn2c(=O)n(C)nnc12
InChIInChI=1S/C12H14N6O3/c1-3-8(19)5-4-6-13-11(20)9-10-15-16-17(2)12(21)18(10)7-14-9/h3,7H,1,4-6H2,2H3,(H,13,20)
InChIKeyNZIXMAAJTWQEMD-UHFFFAOYSA-N
XLogP-0.91
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-nonyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 166960747
3-methyl-N-[[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]methyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 10763498
3-methyl-N-[2-(2-methylprop-2-enoylamino)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 134357723
N-(iodomethyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 178130242
3-methyl-N-(2-methylpropyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 21080156
3-methyl-4-oxoimidazo[5,1-d](611C)[1,2,3,5]tetrazine-8-carboxamide
CID 10954410
8-acetyl-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 58608838
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;hydrate
CID 69172078
2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium
CID 159878465
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide
CID 3352880
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
[2-fluoro-3-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]phenyl]methyl formate
CID 169074279

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 148722507) is 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is C=CC(=O)CCCNC(=O)c1ncn2c(=O)n(C)nnc12.
What is the InChIKey of 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The InChIKey is NZIXMAAJTWQEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-3-8(19)5-4-6-13-11(20)9-10-15-16-17(2)12(21)18(10)7-14-9/h3,7H,1,4-6H2,2H3,(H,13,20).
What are the key properties of 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 290.28 g/mol, XLogP of -0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 148722507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).