(1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C26H22N4O3 — CID 98160550

IUPAC(1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1ccc(-c2nn3c([C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C26H22N4O3/c1-2-14-7-9-15(10-8-14)22-25(31)28-23-18-5-3-4-6-19(18)27-24(30(23)29-22)20-16-11-12-17(13-16)21(20)26(32)33/h3-12,16-17,20-21H,2,13H2,1H3,(H,32,33)/t16-,17-,20+,21-/m0/s1
InChIKeyWZAQPLCEYCWYSO-PZBISTMVSA-N
MW438.49 g/mol
LogP3.86
Rot. Bonds4

About (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98160550) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98160550
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1ccc(-c2nn3c([C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C26H22N4O3/c1-2-14-7-9-15(10-8-14)22-25(31)28-23-18-5-3-4-6-19(18)27-24(30(23)29-22)20-16-11-12-17(13-16)21(20)26(32)33/h3-12,16-17,20-21H,2,13H2,1H3,(H,32,33)/t16-,17-,20+,21-/m0/s1
InChIKeyWZAQPLCEYCWYSO-PZBISTMVSA-N
XLogP3.86
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98160550) is (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCc1ccc(-c2nn3c([C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)nc4ccccc4c3nc2=O)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WZAQPLCEYCWYSO-PZBISTMVSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-2-14-7-9-15(10-8-14)22-25(31)28-23-18-5-3-4-6-19(18)27-24(30(23)29-22)20-16-11-12-17(13-16)21(20)26(32)33/h3-12,16-17,20-21H,2,13H2,1H3,(H,32,33)/t16-,17-,20+,21-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 438.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98160550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).