3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one

C28H28FN3O — CID 159379240

About 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one

3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one (PubChem CID 159379240) has the molecular formula C28H28FN3O and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one.

Molecular Properties

• Compound Name: 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one
• PubChem CID: 159379240
• Molecular Formula: C28H28FN3O
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.22
• IUPAC Name: 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one
• SMILES: C#Cc1ccc(CC(=O)C(C)(N)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cn1
• InChI: InChI=1S/C28H28FN3O/c1-3-23-6-4-17(16-32-23)10-27(33)28(2,30)21-13-18-11-20(12-19(18)14-21)24-8-9-31-26-7-5-22(29)15-25(24)26/h1,4-9,15-16,18-21H,10-14,30H2,2H3/t18-,19+,20?,21?,28?
• InChIKey: YZOBRZCOIHJSAS-JDISCMMASA-N
• XLogP: 4.80
• TPSA: 68.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one?

The IUPAC name of 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one (CID 159379240) is 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one.

What is the SMILES notation for 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one?

The canonical SMILES for 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one is C#Cc1ccc(CC(=O)C(C)(N)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cn1.

What is the InChIKey of 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one?

The InChIKey is YZOBRZCOIHJSAS-JDISCMMASA-N. The full InChI is InChI=1S/C28H28FN3O/c1-3-23-6-4-17(16-32-23)10-27(33)28(2,30)21-13-18-11-20(12-19(18)14-21)24-8-9-31-26-7-5-22(29)15-25(24)26/h1,4-9,15-16,18-21H,10-14,30H2,2H3/t18-,19+,20?,21?,28?.

What are the key properties of 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one?

3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one has a molecular weight of 441.55 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one is sourced from PubChem (CID 159379240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).