2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

C31H32F3N5O4 — CID 68980234

About 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68980234) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 68980234
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: NCc1cccc(-c2ccc(CCNCCCn3nc4c(c3C(=O)O)CCc3cnccc3-4)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31N5O2.C2HF3O2/c30-18-21-3-1-4-23(17-21)22-7-5-20(6-8-22)11-14-31-13-2-16-34-28(29(35)36)26-10-9-24-19-32-15-12-25(24)27(26)33-34;3-2(4,5)1(6)7/h1,3-8,12,15,17,19,31H,2,9-11,13-14,16,18,30H2,(H,35,36);(H,6,7)
• InChIKey: XMPUTEDGOZYQAN-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 143.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68980234) is 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is NCc1cccc(-c2ccc(CCNCCCn3nc4c(c3C(=O)O)CCc3cnccc3-4)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XMPUTEDGOZYQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C2HF3O2/c30-18-21-3-1-4-23(17-21)22-7-5-20(6-8-22)11-14-31-13-2-16-34-28(29(35)36)26-10-9-24-19-32-15-12-25(24)27(26)33-34;3-2(4,5)1(6)7/h1,3-8,12,15,17,19,31H,2,9-11,13-14,16,18,30H2,(H,35,36);(H,6,7).

What are the key properties of 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 595.62 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68980234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).