10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

C25H26BrNO4 — CID 21230072

About 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 21230072) has the molecular formula C25H26BrNO4 and a molecular weight of 484.39 g/mol. Its IUPAC name is 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

• Compound Name: 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
• PubChem CID: 21230072
• Molecular Formula: C25H26BrNO4
• Molecular Weight: 484.39 g/mol
• Exact Mass: 483.10
• IUPAC Name: 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
• SMILES: C=CCOc1c(Br)cc(C2Nc3c(C(=O)O)cccc3C3C4CCC(C4)C23)cc1OC
• InChI: InChI=1S/C25H26BrNO4/c1-3-9-31-24-18(26)11-15(12-19(24)30-2)22-21-14-8-7-13(10-14)20(21)16-5-4-6-17(25(28)29)23(16)27-22/h3-6,11-14,20-22,27H,1,7-10H2,2H3,(H,28,29)
• InChIKey: ZOYLCGPSWMBSJL-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.39
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?

The IUPAC name of 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 21230072) is 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

What is the SMILES notation for 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?

The canonical SMILES for 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is C=CCOc1c(Br)cc(C2Nc3c(C(=O)O)cccc3C3C4CCC(C4)C23)cc1OC.

What is the InChIKey of 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?

The InChIKey is ZOYLCGPSWMBSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4/c1-3-9-31-24-18(26)11-15(12-19(24)30-2)22-21-14-8-7-13(10-14)20(21)16-5-4-6-17(25(28)29)23(16)27-22/h3-6,11-14,20-22,27H,1,7-10H2,2H3,(H,28,29).

What are the key properties of 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?

10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 484.39 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 21230072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).