1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C40H37N3O2 — CID 68850467

About 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 68850467) has the molecular formula C40H37N3O2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 68850467
• Molecular Formula: C40H37N3O2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.29
• IUPAC Name: 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CC(C)CC1c2ccc(-c3ccc4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4c3)cc2CCN1C(=O)O
• InChI: InChI=1S/C40H37N3O2/c1-28(2)24-37-35-20-18-29(25-31(35)22-23-42(37)39(44)45)30-19-21-36-38(26-30)43(27-41-36)40(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-21,25-28,37H,22-24H2,1-2H3,(H,44,45)
• InChIKey: WLXVZWTWDKVPBS-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 68850467) is 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)CC1c2ccc(-c3ccc4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4c3)cc2CCN1C(=O)O.

What is the InChIKey of 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is WLXVZWTWDKVPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O2/c1-28(2)24-37-35-20-18-29(25-31(35)22-23-42(37)39(44)45)30-19-21-36-38(26-30)43(27-41-36)40(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-21,25-28,37H,22-24H2,1-2H3,(H,44,45).

What are the key properties of 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 591.76 g/mol, XLogP of 9.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 68850467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).