8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole

C26H23N3O — CID 135285922

IUPAC8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2)C2CC=CCC42)cn1
InChIInChI=1S/C26H23N3O/c1-30-24-14-12-19(16-27-24)18-11-13-22-23(15-18)29-25(17-7-3-2-4-8-17)20-9-5-6-10-21(20)26(29)28-22/h2-8,11-16,20-21,25H,9-10H2,1H3
InChIKeyNACQRCDPSHHQPT-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.76
Rot. Bonds3

About 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole

8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole (PubChem CID 135285922) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole.

Molecular Properties

Compound Name8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole
PubChem CID135285922
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole
SMILESCOc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2)C2CC=CCC42)cn1
InChIInChI=1S/C26H23N3O/c1-30-24-14-12-19(16-27-24)18-11-13-22-23(15-18)29-25(17-7-3-2-4-8-17)20-9-5-6-10-21(20)26(29)28-22/h2-8,11-16,20-21,25H,9-10H2,1H3
InChIKeyNACQRCDPSHHQPT-UHFFFAOYSA-N
XLogP5.76
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole?
The IUPAC name of 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole (CID 135285922) is 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole.
What is the SMILES notation for 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole?
The canonical SMILES for 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole is COc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2)C2CC=CCC42)cn1.
What is the InChIKey of 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole?
The InChIKey is NACQRCDPSHHQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O/c1-30-24-14-12-19(16-27-24)18-11-13-22-23(15-18)29-25(17-7-3-2-4-8-17)20-9-5-6-10-21(20)26(29)28-22/h2-8,11-16,20-21,25H,9-10H2,1H3.
What are the key properties of 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole?
8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole has a molecular weight of 393.49 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxy-3-pyridinyl)-11-phenyl-4,4a,11,11a-tetrahydro-1H-isoindolo[2,1-a]benzimidazole is sourced from PubChem (CID 135285922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).