2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone

C34H40FN4O3+ — CID 58408196

About 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone

2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone (PubChem CID 58408196) has the molecular formula C34H40FN4O3+ and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone
• PubChem CID: 58408196
• Molecular Formula: C34H40FN4O3+
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.31
• IUPAC Name: 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone
• SMILES: CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C(C)C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C34H39FN4O3/c1-5-42-33-17-22(16-32(41-4)34(33)23-6-10-26(35)11-7-23)20-38-15-14-27-24(8-12-29(27)38)19-31(40)25-9-13-30-28(18-25)36-37-39(30)21(2)3/h6-7,9-11,13,16-18,21,24,27,29H,5,8,12,14-15,19-20H2,1-4H3/p+1/t24?,27-,29+/m0/s1
• InChIKey: HTEVRQWXGJHHPZ-OCXNKXJISA-O
• XLogP: 5.68
• TPSA: 70.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone?

The IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone (CID 58408196) is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone.

What is the SMILES notation for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone?

The canonical SMILES for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone is CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C(C)C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1.

What is the InChIKey of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone?

The InChIKey is HTEVRQWXGJHHPZ-OCXNKXJISA-O. The full InChI is InChI=1S/C34H39FN4O3/c1-5-42-33-17-22(16-32(41-4)34(33)23-6-10-26(35)11-7-23)20-38-15-14-27-24(8-12-29(27)38)19-31(40)25-9-13-30-28(18-25)36-37-39(30)21(2)3/h6-7,9-11,13,16-18,21,24,27,29H,5,8,12,14-15,19-20H2,1-4H3/p+1/t24?,27-,29+/m0/s1.

What are the key properties of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone?

2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone has a molecular weight of 571.72 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone is sourced from PubChem (CID 58408196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).