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

C31H29F3N4O6 — CID 68980565

IUPAC2-[3-[2-[4-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(-c2ccc(CCNCCCn3nc4c(c3C(=O)O)CCc3cnccc3-4)cc2)cc1
InChIInChI=1S/C29H28N4O4.C2HF3O2/c34-28(35)22-8-6-21(7-9-22)20-4-2-19(3-5-20)12-15-30-14-1-17-33-27(29(36)37)25-11-10-23-18-31-16-13-24(23)26(25)32-33;3-2(4,5)1(6)7/h2-9,13,16,18,30H,1,10-12,14-15,17H2,(H,34,35)(H,36,37);(H,6,7)
InChIKeyZSGXTXVKMQAJQY-UHFFFAOYSA-N
MW610.59 g/mol
LogP4.96
Rot. Bonds10

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

2-[3-[2-[4-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68980565) has the molecular formula C31H29F3N4O6 and a molecular weight of 610.59 g/mol. Its IUPAC name is 2-[3-[2-[4-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[2-[4-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68980565
Molecular FormulaC31H29F3N4O6
Molecular Weight610.59 g/mol
Exact Mass610.20
IUPAC Name2-[3-[2-[4-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(-c2ccc(CCNCCCn3nc4c(c3C(=O)O)CCc3cnccc3-4)cc2)cc1
InChIInChI=1S/C29H28N4O4.C2HF3O2/c34-28(35)22-8-6-21(7-9-22)20-4-2-19(3-5-20)12-15-30-14-1-17-33-27(29(36)37)25-11-10-23-18-31-16-13-24(23)26(25)32-33;3-2(4,5)1(6)7/h2-9,13,16,18,30H,1,10-12,14-15,17H2,(H,34,35)(H,36,37);(H,6,7)
InChIKeyZSGXTXVKMQAJQY-UHFFFAOYSA-N
XLogP4.96
TPSA154.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.59
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(4-carboxyphenyl)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-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68980565) is 2-[3-[2-[4-(4-carboxyphenyl)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-(4-carboxyphenyl)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-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(-c2ccc(CCNCCCn3nc4c(c3C(=O)O)CCc3cnccc3-4)cc2)cc1.
What is the InChIKey of 2-[3-[2-[4-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZSGXTXVKMQAJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4.C2HF3O2/c34-28(35)22-8-6-21(7-9-22)20-4-2-19(3-5-20)12-15-30-14-1-17-33-27(29(36)37)25-11-10-23-18-31-16-13-24(23)26(25)32-33;3-2(4,5)1(6)7/h2-9,13,16,18,30H,1,10-12,14-15,17H2,(H,34,35)(H,36,37);(H,6,7).
What are the key properties of 2-[3-[2-[4-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[3-[2-[4-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 610.59 g/mol, XLogP of 4.96, 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-(4-carboxyphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68980565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).