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

C21H18N4O3 — CID 1077300

IUPACmethyl 7-benzyl-6-imino-11-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)n3cccc(C)c3nc2n1Cc1ccccc1
InChIInChI=1S/C21H18N4O3/c1-13-7-6-10-24-18(13)23-19-16(20(24)26)11-15(21(27)28-2)17(22)25(19)12-14-8-4-3-5-9-14/h3-11,22H,12H2,1-2H3/b22-17+
InChIKeyVEJHQDIYCRWMTB-OQKWZONESA-N
MW374.40 g/mol
LogP2.27
Rot. Bonds3

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

methyl 7-benzyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 1077300) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 7-benzyl-6-imino-11-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 7-benzyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID1077300
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Namemethyl 7-benzyl-6-imino-11-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)n3cccc(C)c3nc2n1Cc1ccccc1
InChIInChI=1S/C21H18N4O3/c1-13-7-6-10-24-18(13)23-19-16(20(24)26)11-15(21(27)28-2)17(22)25(19)12-14-8-4-3-5-9-14/h3-11,22H,12H2,1-2H3/b22-17+
InChIKeyVEJHQDIYCRWMTB-OQKWZONESA-N
XLogP2.27
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-benzyl-6-imino-11-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 7-benzyl-6-imino-11-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 7-benzyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 1077300) is methyl 7-benzyl-6-imino-11-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 7-benzyl-6-imino-11-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 7-benzyl-6-imino-11-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)n3cccc(C)c3nc2n1Cc1ccccc1.
What is the InChIKey of methyl 7-benzyl-6-imino-11-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 VEJHQDIYCRWMTB-OQKWZONESA-N. The full InChI is InChI=1S/C21H18N4O3/c1-13-7-6-10-24-18(13)23-19-16(20(24)26)11-15(21(27)28-2)17(22)25(19)12-14-8-4-3-5-9-14/h3-11,22H,12H2,1-2H3/b22-17+.
What are the key properties of methyl 7-benzyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
methyl 7-benzyl-6-imino-11-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 374.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-benzyl-6-imino-11-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 1077300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).