3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C38H40N6O5 — CID 6210798

IUPAC3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)CN2N=NC4C(=O)N(c5ccc(CC)cc5)C(=O)C42)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C38H40N6O5/c1-4-24-10-16-28(17-11-24)43-37(46)34-36(38(43)47)42(41-39-34)23-32(45)44-35(26-14-20-30(21-15-26)49-6-3)31-9-7-8-27(33(31)40-44)22-25-12-18-29(19-13-25)48-5-2/h10-22,31,34-36H,4-9,23H2,1-3H3/b27-22+
InChIKeyNUJNPRJBKCIGMP-HPNDGRJYSA-N
MW660.77 g/mol
LogP6.16
Rot. Bonds10

About 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 6210798) has the molecular formula C38H40N6O5 and a molecular weight of 660.77 g/mol. Its IUPAC name is 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID6210798
Molecular FormulaC38H40N6O5
Molecular Weight660.77 g/mol
Exact Mass660.31
IUPAC Name3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)CN2N=NC4C(=O)N(c5ccc(CC)cc5)C(=O)C42)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C38H40N6O5/c1-4-24-10-16-28(17-11-24)43-37(46)34-36(38(43)47)42(41-39-34)23-32(45)44-35(26-14-20-30(21-15-26)49-6-3)31-9-7-8-27(33(31)40-44)22-25-12-18-29(19-13-25)48-5-2/h10-22,31,34-36H,4-9,23H2,1-3H3/b27-22+
InChIKeyNUJNPRJBKCIGMP-HPNDGRJYSA-N
XLogP6.16
TPSA116.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione 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 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 6210798) is 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)CN2N=NC4C(=O)N(c5ccc(CC)cc5)C(=O)C42)C3c2ccc(OCC)cc2)cc1.
What is the InChIKey of 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is NUJNPRJBKCIGMP-HPNDGRJYSA-N. The full InChI is InChI=1S/C38H40N6O5/c1-4-24-10-16-28(17-11-24)43-37(46)34-36(38(43)47)42(41-39-34)23-32(45)44-35(26-14-20-30(21-15-26)49-6-3)31-9-7-8-27(33(31)40-44)22-25-12-18-29(19-13-25)48-5-2/h10-22,31,34-36H,4-9,23H2,1-3H3/b27-22+.
What are the key properties of 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 660.77 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 6210798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).