(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid

C27H34FN3O5 — CID 53492790

About (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid

(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid (PubChem CID 53492790) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

• Compound Name: (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid
• PubChem CID: 53492790
• Molecular Formula: C27H34FN3O5
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.25
• IUPAC Name: (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid
• SMILES: CC(C)C1c2ccc(F)cc2CCN1C(=O)C1CCN(CCc2ccccn2)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H32FN3O.C2H2O4/c1-18(2)24-23-7-6-21(26)17-20(23)10-16-29(24)25(30)19-8-13-28(14-9-19)15-11-22-5-3-4-12-27-22;3-1(4)2(5)6/h3-7,12,17-19,24H,8-11,13-16H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: DTVWGEHITRVLGJ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid?

The IUPAC name of (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid (CID 53492790) is (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid.

What is the SMILES notation for (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid?

The canonical SMILES for (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid is CC(C)C1c2ccc(F)cc2CCN1C(=O)C1CCN(CCc2ccccn2)CC1.O=C(O)C(=O)O.

What is the InChIKey of (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid?

The InChIKey is DTVWGEHITRVLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O.C2H2O4/c1-18(2)24-23-7-6-21(26)17-20(23)10-16-29(24)25(30)19-8-13-28(14-9-19)15-11-22-5-3-4-12-27-22;3-1(4)2(5)6/h3-7,12,17-19,24H,8-11,13-16H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid?

(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid has a molecular weight of 499.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 53492790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).