acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid

C32H34N4O4 — CID 91349946

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

acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid (PubChem CID 91349946) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
• PubChem CID: 91349946
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
• SMILES: CC(=O)O.O=C(O)c1c2c(nn1CCCNCCc1ccc(/C=C/c3ccccc3)cc1)-c1ccncc1CC2
• InChI: InChI=1S/C30H30N4O2.C2H4O2/c35-30(36)29-27-14-13-25-21-32-19-16-26(25)28(27)33-34(29)20-4-17-31-18-15-24-11-9-23(10-12-24)8-7-22-5-2-1-3-6-22;1-2(3)4/h1-3,5-12,16,19,21,31H,4,13-15,17-18,20H2,(H,35,36);1H3,(H,3,4)/b8-7+
• InChIKey: AJELTIHAIFVBJZ-USRGLUTNSA-N
• XLogP: 5.23
• TPSA: 117.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid (CID 91349946) is acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid.

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

The canonical SMILES for acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid is CC(=O)O.O=C(O)c1c2c(nn1CCCNCCc1ccc(/C=C/c3ccccc3)cc1)-c1ccncc1CC2.

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

The InChIKey is AJELTIHAIFVBJZ-USRGLUTNSA-N. The full InChI is InChI=1S/C30H30N4O2.C2H4O2/c35-30(36)29-27-14-13-25-21-32-19-16-26(25)28(27)33-34(29)20-4-17-31-18-15-24-11-9-23(10-12-24)8-7-22-5-2-1-3-6-22;1-2(3)4/h1-3,5-12,16,19,21,31H,4,13-15,17-18,20H2,(H,35,36);1H3,(H,3,4)/b8-7+;.

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

acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid has a molecular weight of 538.65 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 91349946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).