(E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid

C16H14N4O5 — CID 10246746

IUPAC(E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid
SMILESC/C=C(\C(=O)O)n1ccc2c(cnc3c(C(=O)OCC)cnn32)c1=O
InChIInChI=1S/C16H14N4O5/c1-3-11(15(22)23)19-6-5-12-9(14(19)21)7-17-13-10(8-18-20(12)13)16(24)25-4-2/h3,5-8H,4H2,1-2H3,(H,22,23)/b11-3+
InChIKeyNHVNXAXHSWRLEN-QDEBKDIKSA-N
MW342.31 g/mol
LogP1.17
Rot. Bonds4

About (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid

(E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid (PubChem CID 10246746) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid
PubChem CID10246746
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name(E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid
SMILESC/C=C(\C(=O)O)n1ccc2c(cnc3c(C(=O)OCC)cnn32)c1=O
InChIInChI=1S/C16H14N4O5/c1-3-11(15(22)23)19-6-5-12-9(14(19)21)7-17-13-10(8-18-20(12)13)16(24)25-4-2/h3,5-8H,4H2,1-2H3,(H,22,23)/b11-3+
InChIKeyNHVNXAXHSWRLEN-QDEBKDIKSA-N
XLogP1.17
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
CID 3073305
ethyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 10787491
ethyl 11-(4-ethylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505211
ethyl 11-(3,5-dichlorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505084
ethyl 11-(3,5-dimethoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505077
ethyl 10-oxo-11-(4-phenoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505111
ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505127
methyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505098
ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate
CID 10641513
methyl 11-(4-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505200
ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 135441508
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid?
The IUPAC name of (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid (CID 10246746) is (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid is C/C=C(\C(=O)O)n1ccc2c(cnc3c(C(=O)OCC)cnn32)c1=O.
What is the InChIKey of (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid?
The InChIKey is NHVNXAXHSWRLEN-QDEBKDIKSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-3-11(15(22)23)19-6-5-12-9(14(19)21)7-17-13-10(8-18-20(12)13)16(24)25-4-2/h3,5-8H,4H2,1-2H3,(H,22,23)/b11-3+.
What are the key properties of (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid?
(E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid has a molecular weight of 342.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid is sourced from PubChem (CID 10246746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).