ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate

C19H18N4O4 — CID 54415238

IUPACethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1ccc(CN(C)C=O)cc1C3
InChIInChI=1S/C19H18N4O4/c1-3-27-19(26)14-9-23-15-7-12-6-11(8-22(2)10-24)4-5-13(12)16(15)21-18(25)17(23)20-14/h4-6,9-10H,3,7-8H2,1-2H3,(H,21,25)
InChIKeyVWYBGIFJIGRVLT-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.36
Rot. Bonds5

About ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate

ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate (PubChem CID 54415238) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
PubChem CID54415238
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Nameethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1ccc(CN(C)C=O)cc1C3
InChIInChI=1S/C19H18N4O4/c1-3-27-19(26)14-9-23-15-7-12-6-11(8-22(2)10-24)4-5-13(12)16(15)21-18(25)17(23)20-14/h4-6,9-10H,3,7-8H2,1-2H3,(H,21,25)
InChIKeyVWYBGIFJIGRVLT-UHFFFAOYSA-N
XLogP1.36
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate with MolForge

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Related Compounds

ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
CID 18790688
ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate
CID 70202457
ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
CID 18790685
2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)acetamide
CID 18790622
ethyl 6-oxo-5H-imidazo[1,2-b]pyridazine-2-carboxylate
CID 131439618
14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 10358936
ethyl 5-oxo-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
CID 103200797
2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid
CID 150060540
ethyl 7-methyl-5H-imidazo[1,2-b]pyrazole-2-carboxylate
CID 82590214
ethyl 7-chloro-5-oxo-6H-imidazo[1,2-c]pyrimidine-2-carboxylate
CID 118992764
ethyl 6-amino-8-chloroimidazo[1,2-a]pyridine-2-carboxylate
CID 131365721
ethyl 1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
CID 131421085

Frequently Asked Questions

What is the IUPAC name of ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The IUPAC name of ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate (CID 54415238) is ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The canonical SMILES for ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate is CCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1ccc(CN(C)C=O)cc1C3.
What is the InChIKey of ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The InChIKey is VWYBGIFJIGRVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-3-27-19(26)14-9-23-15-7-12-6-11(8-22(2)10-24)4-5-13(12)16(15)21-18(25)17(23)20-14/h4-6,9-10H,3,7-8H2,1-2H3,(H,21,25).
What are the key properties of ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-[[formyl(methyl)amino]methyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate is sourced from PubChem (CID 54415238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).