ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate

C17H14N4O3 — CID 167629784

IUPACethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate
SMILESCCOC(=O)c1ncn2c(=O)c3c[nH]c4ccc(C)cc4c3nc12
InChIInChI=1S/C17H14N4O3/c1-3-24-17(23)14-15-20-13-10-6-9(2)4-5-12(10)18-7-11(13)16(22)21(15)8-19-14/h4-8,18H,3H2,1-2H3
InChIKeyOAKUQZMZRFTAEL-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.21
Rot. Bonds2

About ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate

ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate (PubChem CID 167629784) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate
PubChem CID167629784
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Nameethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate
SMILESCCOC(=O)c1ncn2c(=O)c3c[nH]c4ccc(C)cc4c3nc12
InChIInChI=1S/C17H14N4O3/c1-3-24-17(23)14-15-20-13-10-6-9(2)4-5-12(10)18-7-11(13)16(22)21(15)8-19-14/h4-8,18H,3H2,1-2H3
InChIKeyOAKUQZMZRFTAEL-UHFFFAOYSA-N
XLogP2.21
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate?
The IUPAC name of ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate (CID 167629784) is ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate.
What is the SMILES notation for ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate?
The canonical SMILES for ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate is CCOC(=O)c1ncn2c(=O)c3c[nH]c4ccc(C)cc4c3nc12.
What is the InChIKey of ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate?
The InChIKey is OAKUQZMZRFTAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-3-24-17(23)14-15-20-13-10-6-9(2)4-5-12(10)18-7-11(13)16(22)21(15)8-19-14/h4-8,18H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate?
ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate is sourced from PubChem (CID 167629784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).