methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C14H12N4O3 — CID 660081

IUPACmethyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1/c(C(=O)OC)cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C14H12N4O3/c1-17-11(15)8(14(20)21-2)7-9-12(17)16-10-5-3-4-6-18(10)13(9)19/h3-7,15H,1-2H3/b15-11-
InChIKeyZBKZMFSAWQLRBG-PTNGSMBKSA-N
MW284.27 g/mol
LogP0.45
Rot. Bonds1

About methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 660081) has the molecular formula C14H12N4O3 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID660081
Molecular FormulaC14H12N4O3
Molecular Weight284.27 g/mol
Exact Mass284.09
IUPAC Namemethyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1/c(C(=O)OC)cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C14H12N4O3/c1-17-11(15)8(14(20)21-2)7-9-12(17)16-10-5-3-4-6-18(10)13(9)19/h3-7,15H,1-2H3/b15-11-
InChIKeyZBKZMFSAWQLRBG-PTNGSMBKSA-N
XLogP0.45
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 660081) is methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is [H]/N=c1/c(C(=O)OC)cc2c(=O)n3ccccc3nc2n1C.
What is the InChIKey of methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is ZBKZMFSAWQLRBG-PTNGSMBKSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-17-11(15)8(14(20)21-2)7-9-12(17)16-10-5-3-4-6-18(10)13(9)19/h3-7,15H,1-2H3/b15-11-.
What are the key properties of methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 660081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).