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

C35H34N6O3 — CID 6370970

IUPAC5-(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
SMILESCc1ccc(/C=C2/CCCC3C2=NN(C(=O)CN2N=NC4C(=O)N(c5ccc(C)cc5)C(=O)C42)C3c2ccc(C)cc2)cc1
InChIInChI=1S/C35H34N6O3/c1-21-7-13-24(14-8-21)19-26-5-4-6-28-30(26)37-41(32(28)25-15-9-22(2)10-16-25)29(42)20-39-33-31(36-38-39)34(43)40(35(33)44)27-17-11-23(3)12-18-27/h7-19,28,31-33H,4-6,20H2,1-3H3/b26-19-
InChIKeyDORLHZVCQKOOCN-XHPQRKPJSA-N
MW586.70 g/mol
LogP5.73
Rot. Bonds5

About 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

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 (PubChem CID 6370970) has the molecular formula C35H34N6O3 and a molecular weight of 586.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID6370970
Molecular FormulaC35H34N6O3
Molecular Weight586.70 g/mol
Exact Mass586.27
IUPAC Name5-(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
SMILESCc1ccc(/C=C2/CCCC3C2=NN(C(=O)CN2N=NC4C(=O)N(c5ccc(C)cc5)C(=O)C42)C3c2ccc(C)cc2)cc1
InChIInChI=1S/C35H34N6O3/c1-21-7-13-24(14-8-21)19-26-5-4-6-28-30(26)37-41(32(28)25-15-9-22(2)10-16-25)29(42)20-39-33-31(36-38-39)34(43)40(35(33)44)27-17-11-23(3)12-18-27/h7-19,28,31-33H,4-6,20H2,1-3H3/b26-19-
InChIKeyDORLHZVCQKOOCN-XHPQRKPJSA-N
XLogP5.73
TPSA98.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
5-(4-bromophenyl)-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 6381853
3-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-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 22306087
(3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-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 99691060
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,6aS)-3-[2-[(3S,3aS,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-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 40738016
(3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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 98310494
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(/C=C2/CCCC3C2=NN(C(=O)CN2N=NC4C(=O)N(c5ccc(C)cc5)C(=O)C42)C3c2ccc(C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is DORLHZVCQKOOCN-XHPQRKPJSA-N. The full InChI is InChI=1S/C35H34N6O3/c1-21-7-13-24(14-8-21)19-26-5-4-6-28-30(26)37-41(32(28)25-15-9-22(2)10-16-25)29(42)20-39-33-31(36-38-39)34(43)40(35(33)44)27-17-11-23(3)12-18-27/h7-19,28,31-33H,4-6,20H2,1-3H3/b26-19-.
What are the key properties of 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?
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 has a molecular weight of 586.70 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6370970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).