2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide

C28H28FN3O — CID 155016477

About 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide

2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide (PubChem CID 155016477) has the molecular formula C28H28FN3O and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide
• PubChem CID: 155016477
• Molecular Formula: C28H28FN3O
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.22
• IUPAC Name: 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide
• SMILES: CC#Cc1ccc(NC(=O)C(C)C2CC3CC(c4ccnc5ccc(F)cc45)CC3C2)cn1
• InChI: InChI=1S/C28H28FN3O/c1-3-4-23-6-7-24(16-31-23)32-28(33)17(2)18-11-19-13-21(14-20(19)12-18)25-9-10-30-27-8-5-22(29)15-26(25)27/h5-10,15-21H,11-14H2,1-2H3,(H,32,33)
• InChIKey: FHVHUOASDICMBH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide?

The IUPAC name of 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide (CID 155016477) is 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide.

What is the SMILES notation for 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide?

The canonical SMILES for 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide is CC#Cc1ccc(NC(=O)C(C)C2CC3CC(c4ccnc5ccc(F)cc45)CC3C2)cn1.

What is the InChIKey of 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide?

The InChIKey is FHVHUOASDICMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O/c1-3-4-23-6-7-24(16-31-23)32-28(33)17(2)18-11-19-13-21(14-20(19)12-18)25-9-10-30-27-8-5-22(29)15-26(25)27/h5-10,15-21H,11-14H2,1-2H3,(H,32,33).

What are the key properties of 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide?

2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide has a molecular weight of 441.55 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide is sourced from PubChem (CID 155016477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).