1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol

C33H41N3O2 — CID 144654953

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (PubChem CID 144654953) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
• PubChem CID: 144654953
• Molecular Formula: C33H41N3O2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.32
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
• SMILES: CCCC(CC(C)C)n1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21
• InChI: InChI=1S/C33H41N3O2/c1-4-8-29(17-24(2)3)36-23-34-32-14-13-27(19-33(32)36)26-11-7-12-31(18-26)38-22-30(37)21-35-16-15-25-9-5-6-10-28(25)20-35/h5-7,9-14,18-19,23-24,29-30,37H,4,8,15-17,20-22H2,1-3H3
• InChIKey: FXGYDRBEAWMYRO-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (CID 144654953) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol is CCCC(CC(C)C)n1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?

The InChIKey is FXGYDRBEAWMYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-4-8-29(17-24(2)3)36-23-34-32-14-13-27(19-33(32)36)26-11-7-12-31(18-26)38-22-30(37)21-35-16-15-25-9-5-6-10-28(25)20-35/h5-7,9-14,18-19,23-24,29-30,37H,4,8,15-17,20-22H2,1-3H3.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol has a molecular weight of 511.71 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 144654953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).