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

C14H12N4O5 — CID 3073305

IUPAC2-(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
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(CC(=O)O)ccc12
InChIInChI=1S/C14H12N4O5/c1-2-23-14(22)9-6-16-18-10-3-4-17(7-11(19)20)13(21)8(10)5-15-12(9)18/h3-6H,2,7H2,1H3,(H,19,20)
InChIKeyQSJQMTPELHHKMH-UHFFFAOYSA-N
MW316.27 g/mol
LogP0.31
Rot. Bonds4

About 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

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 (PubChem CID 3073305) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID3073305
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name2-(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
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(CC(=O)O)ccc12
InChIInChI=1S/C14H12N4O5/c1-2-23-14(22)9-6-16-18-10-3-4-17(7-11(19)20)13(21)8(10)5-15-12(9)18/h3-6H,2,7H2,1H3,(H,19,20)
InChIKeyQSJQMTPELHHKMH-UHFFFAOYSA-N
XLogP0.31
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

(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
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
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 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
ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 135441508
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 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnn2c1ncc1c(=O)n(CC(=O)O)ccc12.
What is the InChIKey of 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?
The InChIKey is QSJQMTPELHHKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-2-23-14(22)9-6-16-18-10-3-4-17(7-11(19)20)13(21)8(10)5-15-12(9)18/h3-6H,2,7H2,1H3,(H,19,20).
What are the key properties of 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?
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 has a molecular weight of 316.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3073305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).