2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide

C26H27ClFN3O — CID 155016405

About 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide

2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide (PubChem CID 155016405) has the molecular formula C26H27ClFN3O and a molecular weight of 451.97 g/mol. Its IUPAC name is 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide
• PubChem CID: 155016405
• Molecular Formula: C26H27ClFN3O
• Molecular Weight: 451.97 g/mol
• Exact Mass: 451.18
• IUPAC Name: 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide
• SMILES: CC(C)(C(=O)Nc1ccc(Cl)nc1)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
• InChI: InChI=1S/C26H27ClFN3O/c1-26(2,25(32)31-20-4-6-24(27)30-14-20)18-11-15-9-17(10-16(15)12-18)21-7-8-29-23-5-3-19(28)13-22(21)23/h3-8,13-18H,9-12H2,1-2H3,(H,31,32)/t15-,16?,17?,18?/m1/s1
• InChIKey: UEPCPLRWMWILAD-VGZZGSPPSA-N
• XLogP: 6.61
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.97
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide (CID 155016405) is 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide.

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

The canonical SMILES for 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(Cl)nc1)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.

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

The InChIKey is UEPCPLRWMWILAD-VGZZGSPPSA-N. The full InChI is InChI=1S/C26H27ClFN3O/c1-26(2,25(32)31-20-4-6-24(27)30-14-20)18-11-15-9-17(10-16(15)12-18)21-7-8-29-23-5-3-19(28)13-22(21)23/h3-8,13-18H,9-12H2,1-2H3,(H,31,32)/t15-,16?,17?,18?/m1/s1.

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

2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide has a molecular weight of 451.97 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide is sourced from PubChem (CID 155016405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).