bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde

C49H43F3N6O3 — CID 160990179

About bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde

bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160990179) has the molecular formula C49H43F3N6O3 and a molecular weight of 820.92 g/mol. Its IUPAC name is bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160990179
• Molecular Formula: C49H43F3N6O3
• Molecular Weight: 820.92 g/mol
• Exact Mass: 820.33
• IUPAC Name: bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.O=C1Cc2cc3c(cc2CN1Cc1ccccc1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CN1Cc1ccccc1)C(c1ccncc1)=NC3.O=CC(F)(F)F
• InChI: InChI=1S/2C23H19N3O.C2HF3O.CH4/c2*27-22-12-18-10-19-13-25-23(17-6-8-24-9-7-17)21(19)11-20(18)15-26(22)14-16-4-2-1-3-5-16;3-2(4,5)1-6;/h2*1-11H,12-15H2;1H;1H4
• InChIKey: TUNBHNKABRTDGX-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 108.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.92
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde (CID 160990179) is bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde is C.O=C1Cc2cc3c(cc2CN1Cc1ccccc1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CN1Cc1ccccc1)C(c1ccncc1)=NC3.O=CC(F)(F)F.

What is the InChIKey of bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is TUNBHNKABRTDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H19N3O.C2HF3O.CH4/c2*27-22-12-18-10-19-13-25-23(17-6-8-24-9-7-17)21(19)11-20(18)15-26(22)14-16-4-2-1-3-5-16;3-2(4,5)1-6;/h2*1-11H,12-15H2;1H;1H4.

What are the key properties of bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde?

bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 820.92 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one);methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160990179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).