2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C30H34FN4O4+ — CID 22162928

About 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 22162928) has the molecular formula C30H34FN4O4+ and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

• Compound Name: 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• PubChem CID: 22162928
• Molecular Formula: C30H34FN4O4+
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• SMILES: CCC[n+]1cc(F)cc(C(=O)N(CCC(=O)NCCOC(=O)C2NCCc3ccccc32)c2ccccc2)c1
• InChI: InChI=1S/C30H33FN4O4/c1-2-16-34-20-23(19-24(31)21-34)29(37)35(25-9-4-3-5-10-25)17-13-27(36)32-15-18-39-30(38)28-26-11-7-6-8-22(26)12-14-33-28/h3-11,19-21,28,33H,2,12-18H2,1H3/p+1
• InChIKey: ADGMOQWJASPHHQ-UHFFFAOYSA-O
• XLogP: 3.11
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?

The IUPAC name of 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 22162928) is 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

What is the SMILES notation for 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?

The canonical SMILES for 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is CCC[n+]1cc(F)cc(C(=O)N(CCC(=O)NCCOC(=O)C2NCCc3ccccc32)c2ccccc2)c1.

What is the InChIKey of 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?

The InChIKey is ADGMOQWJASPHHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33FN4O4/c1-2-16-34-20-23(19-24(31)21-34)29(37)35(25-9-4-3-5-10-25)17-13-27(36)32-15-18-39-30(38)28-26-11-7-6-8-22(26)12-14-33-28/h3-11,19-21,28,33H,2,12-18H2,1H3/p+1.

What are the key properties of 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?

2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 533.62 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(N-(5-fluoro-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 22162928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).