6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene

C32H44FN3O — CID 142385476

About 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene

6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene (PubChem CID 142385476) has the molecular formula C32H44FN3O and a molecular weight of 505.72 g/mol. Its IUPAC name is 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene.

Molecular Properties

• Compound Name: 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene
• PubChem CID: 142385476
• Molecular Formula: C32H44FN3O
• Molecular Weight: 505.72 g/mol
• Exact Mass: 505.35
• IUPAC Name: 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene
• SMILES: C=C(NCCCN1CCCCC1CCCC)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2.C=CC
• InChI: InChI=1S/C29H38FN3O.C3H6/c1-3-4-8-27-9-5-6-17-32(27)18-7-16-31-22(2)24-12-13-25-21-33(29(34)28(25)19-24)20-23-10-14-26(30)15-11-23;1-3-2/h10-15,19,27,31H,2-9,16-18,20-21H2,1H3;3H,1H2,2H3
• InChIKey: RCYIJTJSKQRYRH-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.72
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene?

The IUPAC name of 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene (CID 142385476) is 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene.

What is the SMILES notation for 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene?

The canonical SMILES for 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene is C=C(NCCCN1CCCCC1CCCC)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2.C=CC.

What is the InChIKey of 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene?

The InChIKey is RCYIJTJSKQRYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O.C3H6/c1-3-4-8-27-9-5-6-17-32(27)18-7-16-31-22(2)24-12-13-25-21-33(29(34)28(25)19-24)20-23-10-14-26(30)15-11-23;1-3-2/h10-15,19,27,31H,2-9,16-18,20-21H2,1H3;3H,1H2,2H3.

What are the key properties of 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene?

6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene has a molecular weight of 505.72 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene is sourced from PubChem (CID 142385476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).