[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)

C71H88F3N3O4 — CID 163528294

About [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)

[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one) (PubChem CID 163528294) has the molecular formula C71H88F3N3O4 and a molecular weight of 1104.50 g/mol. Its IUPAC name is [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one).

Molecular Properties

• Compound Name: [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)
• PubChem CID: 163528294
• Molecular Formula: C71H88F3N3O4
• Molecular Weight: 1104.50 g/mol
• Exact Mass: 1103.67
• IUPAC Name: [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)
• SMILES: CC(C)(C)CC(=O)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.CC(C)(C)CC(=O)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.CC(C)(C)CC(=O)OC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
• InChI: InChI=1S/2C24H30FNO.C23H28FNO2/c2*1-24(2,3)14-20(27)10-15-8-16-11-18(12-17(16)9-15)21-6-7-26-23-5-4-19(25)13-22(21)23;1-23(2,3)13-22(26)27-18-10-14-8-16(9-15(14)11-18)19-6-7-25-21-5-4-17(24)12-20(19)21/h2*4-7,13,15-18H,8-12,14H2,1-3H3;4-7,12,14-16,18H,8-11,13H2,1-3H3/t2*15?,16-,17+,18?;14-,15+,16?,18?
• InChIKey: DQSVKMBIBUZUTG-MFJKOUKOSA-N
• XLogP: 18.20
• TPSA: 99.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.50
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)?

The IUPAC name of [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one) (CID 163528294) is [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one).

What is the SMILES notation for [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)?

The canonical SMILES for [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one) is CC(C)(C)CC(=O)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.CC(C)(C)CC(=O)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.CC(C)(C)CC(=O)OC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.

What is the InChIKey of [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)?

The InChIKey is DQSVKMBIBUZUTG-MFJKOUKOSA-N. The full InChI is InChI=1S/2C24H30FNO.C23H28FNO2/c2*1-24(2,3)14-20(27)10-15-8-16-11-18(12-17(16)9-15)21-6-7-26-23-5-4-19(25)13-22(21)23;1-23(2,3)13-22(26)27-18-10-14-8-16(9-15(14)11-18)19-6-7-25-21-5-4-17(24)12-20(19)21/h2*4-7,13,15-18H,8-12,14H2,1-3H3;4-7,12,14-16,18H,8-11,13H2,1-3H3/t2*15?,16-,17+,18?;14-,15+,16?,18?.

What are the key properties of [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)?

[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one) has a molecular weight of 1104.50 g/mol, XLogP of 18.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one) is sourced from PubChem (CID 163528294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).