(3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C32H26Cl2N6O3 — CID 99116100

IUPAC(3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C\c5ccc(Cl)cc5)CCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C32H26Cl2N6O3/c33-22-13-9-19(10-14-22)17-21-5-4-8-25-27(21)36-40(29(25)20-11-15-23(34)16-12-20)26(41)18-38-30-28(35-37-38)31(42)39(32(30)43)24-6-2-1-3-7-24/h1-3,6-7,9-17,25,28-30H,4-5,8,18H2/b21-17-/t25-,28+,29-,30+/m0/s1
InChIKeyQZVJYOSEPOUHQJ-RLVYOFHZSA-N
MW613.51 g/mol
LogP6.11
Rot. Bonds5

About (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 99116100) has the molecular formula C32H26Cl2N6O3 and a molecular weight of 613.51 g/mol. Its IUPAC name is (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID99116100
Molecular FormulaC32H26Cl2N6O3
Molecular Weight613.51 g/mol
Exact Mass612.14
IUPAC Name(3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C\c5ccc(Cl)cc5)CCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C32H26Cl2N6O3/c33-22-13-9-19(10-14-22)17-21-5-4-8-25-27(21)36-40(29(25)20-11-15-23(34)16-12-20)26(41)18-38-30-28(35-37-38)31(42)39(32(30)43)24-6-2-1-3-7-24/h1-3,6-7,9-17,25,28-30H,4-5,8,18H2/b21-17-/t25-,28+,29-,30+/m0/s1
InChIKeyQZVJYOSEPOUHQJ-RLVYOFHZSA-N
XLogP6.11
TPSA98.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-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

Related Compounds

(3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 124764196
5-(4-chlorophenyl)-3-[2-[3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 4992127
(3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98661128
(3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98661146
(3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1233757
(3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 40737959
(3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99655601
5-(4-methylphenyl)-3-[2-[(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 6370970
(3aS,6aS)-3-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98431052
3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 4650852
(3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99726586
(3aR,6aS)-3-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98445684

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 99116100) is (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C\c5ccc(Cl)cc5)CCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is QZVJYOSEPOUHQJ-RLVYOFHZSA-N. The full InChI is InChI=1S/C32H26Cl2N6O3/c33-22-13-9-19(10-14-22)17-21-5-4-8-25-27(21)36-40(29(25)20-11-15-23(34)16-12-20)26(41)18-38-30-28(35-37-38)31(42)39(32(30)43)24-6-2-1-3-7-24/h1-3,6-7,9-17,25,28-30H,4-5,8,18H2/b21-17-/t25-,28+,29-,30+/m0/s1.
What are the key properties of (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 613.51 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-[2-[(3R,3aR,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 99116100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).