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

C30H29F3N4O4 — CID 68977736

IUPAC2-[3-[2-(4-phenylphenyl)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)c1c2c(nn1CCCNCCc1ccc(-c3ccccc3)cc1)-c1ccncc1CC2
InChIInChI=1S/C28H28N4O2.C2HF3O2/c33-28(34)27-25-12-11-23-19-30-17-14-24(23)26(25)31-32(27)18-4-15-29-16-13-20-7-9-22(10-8-20)21-5-2-1-3-6-21;3-2(4,5)1(6)7/h1-3,5-10,14,17,19,29H,4,11-13,15-16,18H2,(H,33,34);(H,6,7)
InChIKeyRAQBBGQWGVSTQB-UHFFFAOYSA-N
MW566.58 g/mol
LogP5.26
Rot. Bonds9

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

2-[3-[2-(4-phenylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68977736) has the molecular formula C30H29F3N4O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-[3-[2-(4-phenylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-phenylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68977736
Molecular FormulaC30H29F3N4O4
Molecular Weight566.58 g/mol
Exact Mass566.21
IUPAC Name2-[3-[2-(4-phenylphenyl)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)c1c2c(nn1CCCNCCc1ccc(-c3ccccc3)cc1)-c1ccncc1CC2
InChIInChI=1S/C28H28N4O2.C2HF3O2/c33-28(34)27-25-12-11-23-19-30-17-14-24(23)26(25)31-32(27)18-4-15-29-16-13-20-7-9-22(10-8-20)21-5-2-1-3-6-21;3-2(4,5)1(6)7/h1-3,5-10,14,17,19,29H,4,11-13,15-16,18H2,(H,33,34);(H,6,7)
InChIKeyRAQBBGQWGVSTQB-UHFFFAOYSA-N
XLogP5.26
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-phenylphenyl)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-phenylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68977736) is 2-[3-[2-(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)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)c1c2c(nn1CCCNCCc1ccc(-c3ccccc3)cc1)-c1ccncc1CC2.
What is the InChIKey of 2-[3-[2-(4-phenylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RAQBBGQWGVSTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2.C2HF3O2/c33-28(34)27-25-12-11-23-19-30-17-14-24(23)26(25)31-32(27)18-4-15-29-16-13-20-7-9-22(10-8-20)21-5-2-1-3-6-21;3-2(4,5)1(6)7/h1-3,5-10,14,17,19,29H,4,11-13,15-16,18H2,(H,33,34);(H,6,7).
What are the key properties of 2-[3-[2-(4-phenylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[3-[2-(4-phenylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 566.58 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-phenylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68977736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).