12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione

C14H13N5O3 — CID 13142805

IUPAC12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
SMILES[H]/N=c1/c2c(=O)n(C)c(=O)n(C)c2nc2cc(C(C)=O)ccn12
InChIInChI=1S/C14H13N5O3/c1-7(20)8-4-5-19-9(6-8)16-12-10(11(19)15)13(21)18(3)14(22)17(12)2/h4-6,15H,1-3H3/b15-11-
InChIKeyZAKWBTOCFMPJEB-PTNGSMBKSA-N
MW299.29 g/mol
LogP-0.43
Rot. Bonds1

About 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione

12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione (PubChem CID 13142805) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione.

Molecular Properties

Compound Name12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
PubChem CID13142805
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
SMILES[H]/N=c1/c2c(=O)n(C)c(=O)n(C)c2nc2cc(C(C)=O)ccn12
InChIInChI=1S/C14H13N5O3/c1-7(20)8-4-5-19-9(6-8)16-12-10(11(19)15)13(21)18(3)14(22)17(12)2/h4-6,15H,1-3H3/b15-11-
InChIKeyZAKWBTOCFMPJEB-PTNGSMBKSA-N
XLogP-0.43
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate
CID 13142807
12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
CID 13142798
5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
CID 13142789
(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate
CID 134090427
5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544477
5-(3-acetylanilino)-6-ethyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16845344
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)ethanone
CID 83886634
1-(2-methylimidazo[1,2-a]pyridin-7-yl)ethanone
CID 84654894
methyl 7-methoxy-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 822286
8-chloro-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
CID 121215825
7-amino-5-chloro-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 10538050
5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16815656

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione?
The IUPAC name of 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione (CID 13142805) is 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione.
What is the SMILES notation for 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione?
The canonical SMILES for 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione is [H]/N=c1/c2c(=O)n(C)c(=O)n(C)c2nc2cc(C(C)=O)ccn12.
What is the InChIKey of 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione?
The InChIKey is ZAKWBTOCFMPJEB-PTNGSMBKSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-7(20)8-4-5-19-9(6-8)16-12-10(11(19)15)13(21)18(3)14(22)17(12)2/h4-6,15H,1-3H3/b15-11-.
What are the key properties of 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione?
12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione has a molecular weight of 299.29 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione is sourced from PubChem (CID 13142805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).