Bisoprolol

C₁₈H₃₁NO₄ — CID 2405

About Bisoprolol

Bisoprolol (PubChem CID 2405) has the molecular formula C₁₈H₃₁NO₄ and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: Bisoprolol
• PubChem CID: 2405
• Molecular Formula: C₁₈H₃₁NO₄
• Molecular Weight: 325.45 g/mol
• Exact Mass: 325.23
• IUPAC Name: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
• SMILES: CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
• InChI: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
• InChIKey: VHYCDWMUTMEGQY-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 59.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.45
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bisoprolol?

The IUPAC name of Bisoprolol (CID 2405) is 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol.

What is the SMILES notation for Bisoprolol?

The canonical SMILES for Bisoprolol is CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.

What is the InChIKey of Bisoprolol?

The InChIKey is VHYCDWMUTMEGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3.

What are the key properties of Bisoprolol?

Bisoprolol has a molecular weight of 325.45 g/mol, XLogP of 2.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Bisoprolol is sourced from PubChem (CID 2405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2405 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 380 — approved-drug record (CC BY-SA 4.0)

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