Papaverine

C₂₀H₂₁NO₄ — CID 4680

About Papaverine

Papaverine (PubChem CID 4680) has the molecular formula C₂₀H₂₁NO₄ and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline.

Molecular Properties

• Compound Name: Papaverine
• PubChem CID: 4680
• Molecular Formula: C₂₀H₂₁NO₄
• Molecular Weight: 339.39 g/mol
• Exact Mass: 339.15
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
• SMILES: COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
• InChI: InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
• InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 49.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.39
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Papaverine?

The IUPAC name of Papaverine (CID 4680) is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline.

What is the SMILES notation for Papaverine?

The canonical SMILES for Papaverine is COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.

What is the InChIKey of Papaverine?

The InChIKey is XQYZDYMELSJDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3.

What are the key properties of Papaverine?

Papaverine has a molecular weight of 339.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Papaverine is sourced from PubChem (CID 4680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4680 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2056 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.